1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 597038
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c12n(cnc2)CCCN(C1)C(=O)CSCCN1CCCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CSCCN1CCCC1
• InChI: InChI=1S/C15H24N4OS/c20-15(12-21-9-8-17-4-1-2-5-17)18-6-3-7-19-13-16-10-14(19)11-18/h10,13H,1-9,11-12H2
• InChIKey: CFSGLJMGOGXJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 8-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7724497
• LogD (pH = 7.4): -1.6809839
• Log P: -0.16648991
• 摩尔折射率: 87.7408 cm^3
• 极化性: 33.58222 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5