(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 267
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: OC(C1CCCCC1)(c1ccccc1)C(=O)OCC1=NCCCN1C
• Canonical SMILES: CN1CCCN=C1COC(=O)C(c1ccccc1)(C1CCCCC1)O
• InChI: InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
• InChIKey: DUDKAZCAISNGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: oxyphencyclimine preparation
• Brand Name: Antulcus; Caridan; Cycmin; Daricol; Daricon; Dominil; Enterex; Gastrix; Manir; Naridan; Oximin; Setrol; Spazamin; Syklifen; Ulcociclinina; Vio-Thene; W-T Anticholinergic; Zamanil
• Synonyms: Oxifencicliminum [INN-Spanish]; Oxiphencycliminum; Oxyphencyclimine Hydrochloride; Oxyphencycliminum [INN-Latin]; Oxyphencyclimine

Database IDs

• CAS Number: 125-53-1
• PubChem SID: 160963730; 46507487
• PubChem CID: 4642

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.534397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33849546
• LogD (pH = 7.4): 1.6232712
• Log P: 2.624536
• Molar Refractivity: 97.131 cm^3
• Polarizability: 37.893944 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.89
• LOG S: -3.78
• Solubility (Water): 5.67e-02 g/l

PROPERTIES

Physical Property

• Solubility: 6.61 mg/L at 25oC
• Hydrophobicity(logP): 3.7

DETAILS

DrugBank - DB00383

• Drug Groups: approved
• Description: Oxyphencyclimine is an anticholinergic drug (trade name Daricon) used in treating peptic ulcers.
• Indication: For the treatment of peptic ulcer disease and the relief of smooth muscle spasms in gastrointestinal disorders.
• Pharmacology: Oxyphencyclimine is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Oxyphencyclimine is an antimuscarinic, anticholinergic drug.
• Affected Organisms: Humans and other mammals