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

• ChemBase编号: 640345
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c12n(cnc2)CCCN(C(=O)CSC23CC4CC(C2)CC(C3)C4)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3OS/c23-18(21-2-1-3-22-13-20-10-17(22)11-21)12-24-19-7-14-4-15(8-19)6-16(5-14)9-19/h10,13-16H,1-9,11-12H2
• InChIKey: IUQMAXAJOVCPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethanone
• 别名: 8-[(1-adamantylthio)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: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.97370815
• LogD (pH = 7.4): 1.4163513
• Log P: 1.4488261
• 摩尔折射率: 97.7419 cm^3
• 极化性: 37.96394 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3