N-[(2S)-1-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 830020
• 分子式: C23H35N3O4S
• 平均质量: 449.6067
• 单一同位素质量: 449.23482762
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)CC(C)C)NC(=O)C
• InChI: InChI=1S/C23H35N3O4S/c1-17(2)12-25-13-20(30-16-19-8-6-5-7-9-19)14-26(15-22(25)28)23(29)21(10-11-31-4)24-18(3)27/h5-9,17,20-21H,10-16H2,1-4H3,(H,24,27)/t20?,21-/m0/s1
• InChIKey: WDBHMZREJAHWKP-LBAQZLPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-{[6-(benzyloxy)-4-isobutyl-3-oxo-1,4-diazepan-1-yl]carbonyl}-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.843217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4604089
• LogD (pH = 7.4): 1.4604075
• Log P: 1.4604089
• 摩尔折射率: 123.4471 cm^3
• 极化性: 48.2945 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.64
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8