2-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 454784
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n12c(nnc1C)CCN(C(=O)C1N(CC3(C1)CCNCC3)C)CC2
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCn3c(CC1)nnc3C)CCNCC2
• InChI: InChI=1S/C17H28N6O/c1-13-19-20-15-3-8-22(9-10-23(13)15)16(24)14-11-17(12-21(14)2)4-6-18-7-5-17/h14,18H,3-12H2,1-2H3
• InChIKey: MITOVCZZTQRKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 3-methyl-7-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.3583674
• LogD (pH = 7.4): -5.116634
• Log P: -1.3397081
• 摩尔折射率: 94.2529 cm^3
• 极化性: 35.89357 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.09
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1