(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-{[2-(1H-pyrrol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 642284
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCn1cccc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCn1cccc1)C(=O)O
• InChI: InChI=1S/C22H29N3O4/c1-4-22(21(27)28)15-18(20(26)23-11-14-25-12-5-6-13-25)19(24(22)2)16-7-9-17(29-3)10-8-16/h5-10,12-13,18-19H,4,11,14-15H2,1-3H3,(H,23,26)(H,27,28)/t18-,19-,22-/m0/s1
• InChIKey: FWYOUWBRKXTOIQ-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3619641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.037704986
• LogD (pH = 7.4): 0.036988884
• Log P: 0.037702456
• 摩尔折射率: 109.8916 cm^3
• 极化性: 42.926712 Å^3
• 极化表面积: 83.8 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -6.19
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8