3-methyl-9-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 836007
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H31N5O/c1-22-13-8-19(9-14-22)7-5-11-23(15-10-19)18(25)17-21-20-16-6-3-2-4-12-24(16)17/h2-15H2,1H3
• InChIKey: RQTFQDLVQUAWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-9-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-methyl-9-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane
• 别名: 3-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3025687
• LogD (pH = 7.4): -1.3963807
• Log P: 1.1578473
• 摩尔折射率: 101.3043 cm^3
• 极化性: 37.761864 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1