(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 750992
• 分子式: C15H19ClFNO2
• 平均质量: 299.7682632
• 单一同位素质量: 299.10883475
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc(cc1)Cl)F)C(C)C)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)F)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H19ClFNO2/c1-9(2)12-7-18(8-13(12)15(19)20)6-10-3-4-11(16)5-14(10)17/h3-5,9,12-13H,6-8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: XLRLWIZYRIDKJI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(4-chloro-2-fluorobenzyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2960136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81520593
• LogD (pH = 7.4): 0.7882651
• Log P: 0.8159033
• 摩尔折射率: 76.87 cm^3
• 极化性: 29.786076 Å^3
• 极化表面积: 40.54 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: 2.98
• LOG S: -6.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4