(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 848206
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(27)19-14-25(13-18(19)17-7-4-8-22-11-17)12-15-9-23-20(24-10-15)16-5-2-1-3-6-16/h4,7-11,16,18-19H,1-3,5-6,12-14H2,(H,26,27)/t18-,19+/m0/s1
• InChIKey: BOOHTAOPQCQGRN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5969381
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38245898
• LogD (pH = 7.4): -0.3989551
• Log P: -0.37942746
• Molar Refractivity: 103.1282 cm^3
• Polarizability: 39.83166 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -3.8
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5