(3S,4S)-1-[(4-cyanophenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 419155
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ccc(C#N)cc1)C(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H18N2O2/c17-7-11-1-3-12(4-2-11)8-18-9-14(13-5-6-13)15(10-18)16(19)20/h1-4,13-15H,5-6,8-10H2,(H,19,20)/t14-,15+/m0/s1
• InChIKey: XBOYCLZASGVMKE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-cyanophenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(4-cyanophenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(4-cyanobenzyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0253687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5438282
• LogD (pH = 7.4): -0.544653
• Log P: -0.5430593
• 摩尔折射率: 75.7682 cm^3
• 极化性: 29.308073 Å^3
• 极化表面积: 64.33 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: 1.7
• LOG S: -4.96
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4