(3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 683122
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1c(c(c(cc1)OC)C)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H27NO4/c1-14-7-5-6-8-17(14)18-12-23(13-19(18)22(24)25)11-16-9-10-20(26-3)15(2)21(16)27-4/h5-10,18-19H,11-13H2,1-4H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: LKWRNBCUNGZEER-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,4-dimethoxy-3-methylbenzyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3665936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1765246
• LogD (pH = 7.4): 1.1763226
• Log P: 1.1782509
• 摩尔折射率: 105.803 cm^3
• 极化性: 40.840187 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: 3.69
• LOG S: -7.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6