(3S,4R)-4-(pyridin-3-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 451893
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C21H23N3O3/c25-20(16-7-1-2-8-19(16)23-10-3-4-11-23)24-13-17(18(14-24)21(26)27)15-6-5-9-22-12-15/h1-2,5-9,12,17-18H,3-4,10-11,13-14H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: XNGQHHZTGFTLLD-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(pyridin-3-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(pyridin-3-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-pyridin-3-yl-1-(2-pyrrolidin-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9184117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37353453
• LogD (pH = 7.4): -1.2350464
• Log P: 0.91166
• Molar Refractivity: 102.936 cm^3
• Polarizability: 38.632843 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -0.94
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4