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

• ChemBase编号: 586726
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(OCCO)ccc1)C(C)C)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-12(2)15-10-18(11-16(15)17(20)21)9-13-4-3-5-14(8-13)22-7-6-19/h3-5,8,12,15-16,19H,6-7,9-11H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: FDWSRUUCXHPNDK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3921657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7854374
• LogD (pH = 7.4): -0.7839853
• Log P: -0.78323877
• 摩尔折射率: 84.6043 cm^3
• 极化性: 33.19294 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: 1.72
• LOG S: -4.98
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7