(2S,4S)-4-(3,4-dimethylbenzamido)-N-ethyl-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 819862
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)C)C)C1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-21-20(26)17-11-16(12-23(17)18(24)8-9-27-4)22-19(25)15-7-6-13(2)14(3)10-15/h6-7,10,16-17H,5,8-9,11-12H2,1-4H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
• InChIKey: OWHXTIRNJIMLDS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3,4-dimethylbenzamido)-N-ethyl-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3,4-dimethylbenzamido)-N-ethyl-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3,4-dimethylbenzoyl)amino]-N-ethyl-1-(3-methoxypropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.972693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7945176
• LogD (pH = 7.4): 0.7945179
• Log P: 0.7945179
• 摩尔折射率: 103.4226 cm^3
• 极化性: 39.36041 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7