(3S,4R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 554194
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]([C@H](c2cc(F)ccc2)C1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C21H20F2N2O2/c1-24-17(9-14-8-16(23)5-6-20(14)24)10-25-11-18(19(12-25)21(26)27)13-3-2-4-15(22)7-13/h2-9,18-19H,10-12H2,1H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: NUGXLVVQFZQSJW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.400584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9938655
• LogD (pH = 7.4): 0.98938835
• Log P: 0.9956132
• 摩尔折射率: 99.0877 cm^3
• 极化性: 38.550205 Å^3
• 极化表面积: 45.47 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -7.02
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4