(2S)-1-(3,5-dichloro-4-methylbenzoyl)-2-(methoxymethyl)pyrrolidine

• ChemBase ID: 857763
• Molecular Formular: C14H17Cl2NO2
• Molecular Mass: 302.19628
• Monoisotopic Mass: 301.06363415
• SMILES: C(=O)(N1[C@H](COC)CCC1)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H17Cl2NO2/c1-9-12(15)6-10(7-13(9)16)14(18)17-5-3-4-11(17)8-19-2/h6-7,11H,3-5,8H2,1-2H3/t11-/m0/s1
• InChIKey: BREXHCMKXDXNTC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3,5-dichloro-4-methylbenzoyl)-2-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: (2S)-1-(3,5-dichloro-4-methylbenzoyl)-2-(methoxymethyl)pyrrolidine
• Synonyms: (2S)-1-(3,5-dichloro-4-methylbenzoyl)-2-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4113379
• LogD (pH = 7.4): 3.411338
• Log P: 3.411338
• Molar Refractivity: 77.8353 cm^3
• Polarizability: 29.734985 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -3.57
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3