(3S,4S)-4-cyclopropyl-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 634916
• 分子式: C16H20FNO3
• 平均质量: 293.3333032
• 单一同位素质量: 293.14272173
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(ccc(c1)OC)F)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)F
• InChI: InChI=1S/C16H20FNO3/c1-21-12-4-5-15(17)11(6-12)7-18-8-13(10-2-3-10)14(9-18)16(19)20/h4-6,10,13-14H,2-3,7-9H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: DNIVBJZLNUOJKS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2-fluoro-5-methoxybenzyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.118012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41389987
• LogD (pH = 7.4): -0.42390347
• Log P: -0.4132012
• 摩尔折射率: 76.7262 cm^3
• 极化性: 29.695166 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5