(3S,4S)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 499312
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C(=O)C1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c25-20(15-8-11-23(12-9-15)16-5-1-2-6-16)24-13-17(18(14-24)21(26)27)19-7-3-4-10-22-19/h3-4,7,10,15-18H,1-2,5-6,8-9,11-14H2,(H,26,27)/t17-,18-/m1/s1
• InChIKey: YUXSBOHGAFTLGX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-cyclopentylpiperidin-4-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6637163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2411758
• LogD (pH = 7.4): -1.2008936
• Log P: -1.2008227
• 摩尔折射率: 101.9605 cm^3
• 极化性: 39.96304 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.16
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4