(2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 684326
• 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](C1)NC(=O)COC)C(=O)CCc1c(C)cccc1
• Canonical SMILES: COCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C20H29N3O4/c1-4-21-20(26)17-11-16(22-18(24)13-27-3)12-23(17)19(25)10-9-15-8-6-5-7-14(15)2/h5-8,16-17H,4,9-13H2,1-3H3,(H,21,26)(H,22,24)/t16-,17-/m0/s1
• InChIKey: RPTZRNMHNTUCHT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(methoxyacetyl)amino]-1-[3-(2-methylphenyl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.3484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46881774
• LogD (pH = 7.4): 0.46881774
• Log P: 0.4688178
• 摩尔折射率: 102.3344 cm^3
• 极化性: 39.64753 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.43
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8