3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 466679
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12n(nc(c1)C)CCCN(C(=O)C1NCC3(C1)CCNCC3)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C17H27N5O/c1-13-9-14-11-21(7-2-8-22(14)20-13)16(23)15-10-17(12-19-15)3-5-18-6-4-17/h9,15,18-19H,2-8,10-12H2,1H3
• InChIKey: VMRIWGDCTTXIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 5-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.2054663
• LogD (pH = 7.4): -5.94205
• Log P: -0.7615632
• 摩尔折射率: 100.6612 cm^3
• 极化性: 34.911648 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.7
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 1