(2S,4R)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 856186
• 分子式: C16H22Cl2N2O4
• 平均质量: 377.26288
• 单一同位素质量: 376.09566255
• SMILES: N1(Cc2c(c(c(cc2Cl)OC)OC)Cl)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C16H22Cl2N2O4/c1-19(2)9-5-12(16(21)22)20(7-9)8-10-11(17)6-13(23-3)15(24-4)14(10)18/h6,9,12H,5,7-8H2,1-4H3,(H,21,22)/t9-,12+/m1/s1
• InChIKey: NGXXUDLUYNPKKI-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (4R)-1-(2,6-dichloro-3,4-dimethoxybenzyl)-4-(dimethylamino)-L-proline

理论计算性质

JChem

• Acid pKa: 3.6637084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27164677
• LogD (pH = 7.4): -0.26911384
• Log P: -0.26759654
• 摩尔折射率: 93.5523 cm^3
• 极化性: 36.796726 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.29
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6