(2S,4R)-4-(dimethylamino)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 747959
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-11-14-8-13(24-4)5-6-15(14)19-16(11)10-21-9-12(20(2)3)7-17(21)18(22)23/h5-6,8,12,17,19H,7,9-10H2,1-4H3,(H,22,23)/t12-,17+/m1/s1
• InChIKey: DLUNHWKWLMLIRZ-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.62808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1522466
• LogD (pH = 7.4): -0.79276776
• Log P: -0.7909871
• 摩尔折射率: 93.4847 cm^3
• 极化性: 37.37454 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -4.98
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5