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

• ChemBase编号: 827981
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C20H31N3O3/c1-4-21-20(25)18-13-17(14-23(18)10-7-11-26-3)22-19(24)12-16-9-6-5-8-15(16)2/h5-6,8-9,17-18H,4,7,10-14H2,1-3H3,(H,21,25)(H,22,24)/t17-,18-/m0/s1
• InChIKey: AKXYXJMQDFJYAE-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(3-methoxypropyl)-4-[2-(2-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(3-methoxypropyl)-4-[2-(2-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-methoxypropyl)-4-{[(2-methylphenyl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.285398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89034134
• LogD (pH = 7.4): 0.6937616
• Log P: 0.9844606
• 摩尔折射率: 102.9177 cm^3
• 极化性: 39.93937 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9