(2S,4R)-N-ethyl-1-[(4-methoxy-2-methylphenyl)methyl]-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 478098
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCOC)Cc1c(cc(cc1)OC)C
• Canonical SMILES: COCCC(=O)N[C@@H]1C[C@H](N(C1)Cc1ccc(cc1C)OC)C(=O)NCC
• InChI: InChI=1S/C20H31N3O4/c1-5-21-20(25)18-11-16(22-19(24)8-9-26-3)13-23(18)12-15-6-7-17(27-4)10-14(15)2/h6-7,10,16,18H,5,8-9,11-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,18+/m1/s1
• InChIKey: CHYBIHOCPVNQBF-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(4-methoxy-2-methylphenyl)methyl]-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(4-methoxy-2-methylphenyl)methyl]-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(4-methoxy-2-methylbenzyl)-4-[(3-methoxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.024096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5924984
• LogD (pH = 7.4): 0.66055125
• Log P: 0.76682955
• 摩尔折射率: 104.5155 cm^3
• 极化性: 40.626354 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.48
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9