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

• ChemBase编号: 732152
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H27FN2O3/c22-16-7-5-6-15(12-16)17-13-23(14-18(17)19(25)26)20(27)21(8-1-2-9-21)24-10-3-4-11-24/h5-7,12,17-18H,1-4,8-11,13-14H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: FMHTVBXMNNGEEE-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2017784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022122307
• LogD (pH = 7.4): -0.012821393
• Log P: -0.008235509
• 摩尔折射率: 100.0922 cm^3
• 极化性: 38.701057 Å^3
• 极化表面积: 60.85 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: 2.93
• LOG S: -4.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4