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

• ChemBase编号: 426314
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12n(cnc2)CCCN(C(=O)CCC(N2CCCC2)C)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCC(N1CCCC1)C
• InChI: InChI=1S/C16H26N4O/c1-14(18-7-2-3-8-18)5-6-16(21)19-9-4-10-20-13-17-11-15(20)12-19/h11,13-14H,2-10,12H2,1H3
• InChIKey: DFAQCQIUAYXZEQ-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}-4-(pyrrolidin-1-yl)pentan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-4-(pyrrolidin-1-yl)pentan-1-one
• 别名: 8-[4-(1-pyrrolidinyl)pentanoyl]-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): -3.6172476
• LogD (pH = 7.4): -2.103166
• Log P: 0.2947238
• 摩尔折射率: 84.3405 cm^3
• 极化性: 32.35566 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4