(3S,4S)-4-cyclopropyl-1-{[2-(2-hydroxyethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 647505
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(OCCO)cccc1)C(=O)O
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H23NO4/c19-7-8-22-16-4-2-1-3-13(16)9-18-10-14(12-5-6-12)15(11-18)17(20)21/h1-4,12,14-15,19H,5-11H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: HTKNKHHMEFFGNK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[2-(2-hydroxyethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[2-(2-hydroxyethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[2-(2-hydroxyethoxy)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3444166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.248637
• LogD (pH = 7.4): -1.2486635
• Log P: -1.2469915
• 摩尔折射率: 82.8021 cm^3
• 极化性: 32.470577 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -4.53
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7