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

• ChemBase编号: 722698
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1ccc(cc1)OCCO)CCC
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]([C@@H](C1)CCC)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-2-3-14-11-18(12-16(14)17(20)21)10-13-4-6-15(7-5-13)22-9-8-19/h4-7,14,16,19H,2-3,8-12H2,1H3,(H,20,21)/t14-,16-/m1/s1
• InChIKey: GQCRCCKPDILSAU-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4489477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6280936
• LogD (pH = 7.4): -0.6266851
• Log P: -0.6256856
• 摩尔折射率: 84.6567 cm^3
• 极化性: 33.19291 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.13
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8