3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 549957
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N3O5/c21-13-4-8-19(16(25)18-13)9-5-14(22)20-7-1-6-17(11-20,15(23)24)10-12-2-3-12/h4,8,12H,1-3,5-7,9-11H2,(H,23,24)(H,18,21,25)
• InChIKey: LGXXKPPQWHQUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2245955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0742081
• LogD (pH = 7.4): -2.7971804
• Log P: 0.22125356
• Molar Refractivity: 87.9429 cm^3
• Polarizability: 33.890995 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.14
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 6