(2S,4S,5R)-4-{[2-(dimethylamino)ethyl](methyl)carbamoyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 447709
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CCN(C)C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N(CCN(C)C)C)C(=O)O
• InChI: InChI=1S/C21H33N3O4/c1-7-21(20(26)27)14-17(19(25)23(4)13-12-22(2)3)18(24(21)5)15-8-10-16(28-6)11-9-15/h8-11,17-18H,7,12-14H2,1-6H3,(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: DLCQFLUUYXYDDD-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl](methyl)carbamoyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl](methyl)carbamoyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3130925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6729455
• LogD (pH = 7.4): -1.9162736
• Log P: -0.9537034
• 摩尔折射率: 109.0629 cm^3
• 极化性: 42.674053 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.54
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8