(2S,4S)-4-cyclobutaneamido-N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 794393
• 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)NCc2cc(c(cc2)OC)OC)C[C@H](NC(=O)C2CCC2)C1)C
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)C2CCC2)ccc1OC
• InChI: InChI=1S/C20H29N3O4/c1-23-12-15(22-19(24)14-5-4-6-14)10-16(23)20(25)21-11-13-7-8-17(26-2)18(9-13)27-3/h7-9,14-16H,4-6,10-12H2,1-3H3,(H,21,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: AAMWPQJVXLFFBD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclobutylcarbonyl)amino]-N-(3,4-dimethoxybenzyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.859477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28568506
• LogD (pH = 7.4): 0.8279841
• Log P: 0.90040267
• 摩尔折射率: 102.0363 cm^3
• 极化性: 39.96478 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.48
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7