(3S,4R)-4-phenyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 850538
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(Cc2cnccc2)CC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(27)21-16-25(15-20(21)18-6-2-1-3-7-18)19-8-11-24(12-9-19)14-17-5-4-10-23-13-17/h1-7,10,13,19-21H,8-9,11-12,14-16H2,(H,26,27)/t20-,21+/m0/s1
• InChIKey: WQWYTLMPHPAIQQ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6424775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8623798
• LogD (pH = 7.4): -0.7883168
• Log P: -0.7357138
• 摩尔折射率: 106.0884 cm^3
• 极化性: 41.386616 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.42
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5