4-(1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-methylpropan-2-yl)morpholine

• ChemBase编号: 741064
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c12n(cnc2)CCCN(C1)CC(N1CCOCC1)(C)C
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C15H26N4O/c1-15(2,19-6-8-20-9-7-19)12-17-4-3-5-18-13-16-10-14(18)11-17/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: BADCCSYKOVNNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-methylpropan-2-yl)morpholine
• IUPAC传统名: 4-(1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-methylpropan-2-yl)morpholine
• 别名: 8-(2-methyl-2-morpholin-4-ylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.614873
• LogD (pH = 7.4): -0.4196634
• Log P: 0.3255803
• 摩尔折射率: 81.3767 cm^3
• 极化性: 31.44384 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -0.45
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 3