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

• ChemBase编号: 385250
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(c(c(cc1)OC)OC)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H25NO5/c1-25-18-10-9-15(19(26-2)20(18)27-3)11-22-12-16(17(13-22)21(23)24)14-7-5-4-6-8-14/h4-10,16-17H,11-13H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: DVHPSXKWEHLRBZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.0063070827
• LogD (pH = 7.4): -0.014056119
• Log P: -0.0058475
• 摩尔折射率: 102.1838 cm^3
• 极化性: 39.83756 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.956739
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 2.5
• LOG S: -6.11
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6