(3S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 494329
• 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)Cc1c(c(OC)ccc1)OC)C(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-11(2)13-9-18(10-14(13)17(19)20)8-12-6-5-7-15(21-3)16(12)22-4/h5-7,11,13-14H,8-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: NVLLQRRRBCJZAR-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.226577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25177428
• LogD (pH = 7.4): -0.25395465
• Log P: -0.2505783
• 摩尔折射率: 84.7752 cm^3
• 极化性: 33.250175 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.66
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6