N-[(2S)-1-[4-benzyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 406546
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C25H32N4O4S/c1-19(30)27-23(10-12-34-2)25(32)29-16-22(33-18-21-9-6-11-26-13-21)15-28(24(31)17-29)14-20-7-4-3-5-8-20/h3-9,11,13,22-23H,10,12,14-18H2,1-2H3,(H,27,30)/t22?,23-/m0/s1
• InChIKey: DVGBDIMDQHZXPQ-WCSIJFPASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.524258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6627589
• LogD (pH = 7.4): 0.7220782
• Log P: 0.7229064
• 摩尔折射率: 132.1586 cm^3
• 极化性: 51.464035 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.48
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9