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

• ChemBase编号: 438263
• 分子式: C24H36N4O4S
• 平均质量: 476.63204
• 单一同位素质量: 476.24572665
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)NC(=O)C
• InChI: InChI=1S/C24H36N4O4S/c1-18(29)26-22(10-13-33-2)24(31)27-14-21(32-17-19-8-11-25-12-9-19)15-28(23(30)16-27)20-6-4-3-5-7-20/h8-9,11-12,20-22H,3-7,10,13-17H2,1-2H3,(H,26,29)/t21?,22-/m0/s1
• InChIKey: ADYBMHBNSPSBGM-KEKNWZKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6932762
• LogD (pH = 7.4): 0.79617053
• Log P: 0.79770386
• 摩尔折射率: 128.5602 cm^3
• 极化性: 50.36575 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.13
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8