(3S,4R)-4-phenyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 448461
• 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(CC1)Cc1ncccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c26-22(27)21-16-25(15-20(21)17-6-2-1-3-7-17)19-9-12-24(13-10-19)14-18-8-4-5-11-23-18/h1-8,11,19-21H,9-10,12-16H2,(H,26,27)/t20-,21+/m0/s1
• InChIKey: PKUOKXPJOMCUHW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5482862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1569496
• LogD (pH = 7.4): -0.65470666
• Log P: -0.646462
• 摩尔折射率: 105.5662 cm^3
• 极化性: 41.387466 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