(2S,4S)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 535737
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1([C@H](C(=O)N[C@@H]2C(=O)NCCCC2)C[C@@H](C1)NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(N[C@@H]1CN([C@@H](C1)C(=O)N[C@H]1CCCCNC1=O)C)COc1ccccc1
• InChI: InChI=1S/C20H28N4O4/c1-24-12-14(22-18(25)13-28-15-7-3-2-4-8-15)11-17(24)20(27)23-16-9-5-6-10-21-19(16)26/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t14-,16-,17-/m0/s1
• InChIKey: GEBHXELQNVUOGO-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]-4-(2-phenoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-1-methyl-N-[(3S)-2-oxoazepan-3-yl]-4-[(phenoxyacetyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.255464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0230291
• LogD (pH = 7.4): -0.28470623
• Log P: -0.2591501
• 摩尔折射率: 103.15 cm^3
• 极化性: 40.51785 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.36
• LOG S: -3.04
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6