(3S,4R)-1-(cyclohexylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 512952
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: [C@@H]1([C@@H](CN(C1)CC1CCCCC1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)CC1CCCCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(21)16-12-19(10-13-4-2-1-3-5-13)11-15(16)14-6-8-18-9-7-14/h6-9,13,15-16H,1-5,10-12H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: BDNKWJQGNOHDQI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclohexylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(cyclohexylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(cyclohexylmethyl)-4-(4-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4341164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39744014
• LogD (pH = 7.4): -0.36153907
• Log P: -0.36203137
• 摩尔折射率: 81.7697 cm^3
• 极化性: 32.103737 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.34
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4