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

• ChemBase编号: 573844
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2(N3CCCC3)CCCCC2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c25-19(26)18-15-23(14-17(18)16-7-6-10-22-13-16)20(27)21(8-2-1-3-9-21)24-11-4-5-12-24/h6-7,10,13,17-18H,1-5,8-9,11-12,14-15H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: DCHSWRJZAXBXOC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-[1-(pyrrolidin-1-yl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-[(1-pyrrolidin-1-ylcyclohexyl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9543629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0107565
• LogD (pH = 7.4): -0.927947
• Log P: -0.9266836
• 摩尔折射率: 102.3199 cm^3
• 极化性: 39.962444 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: 1.95
• LOG S: -2.27
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4