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

• ChemBase编号: 501192
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)Cc1ncccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H27N3O2/c23-19(24)18-13-22(12-17(18)14-4-5-14)16-6-9-21(10-7-16)11-15-3-1-2-8-20-15/h1-3,8,14,16-18H,4-7,9-13H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: OILUWDHJYDYLIW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.550585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0042062
• LogD (pH = 7.4): -1.5197988
• Log P: -1.5114892
• 摩尔折射率: 92.8186 cm^3
• 极化性: 36.585396 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: 1.31
• LOG S: -3.49
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5