7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 393111
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H28N6O2/c1-22-10-5-9-19-17(26)18(22)7-12-23(13-8-18)16(25)15-21-20-14-6-3-2-4-11-24(14)15/h2-13H2,1H3,(H,19,26)
• InChIKey: PBQRGASNIJFFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.687301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0985472
• LogD (pH = 7.4): -1.3967695
• Log P: -0.9291526
• 摩尔折射率: 100.2035 cm^3
• 极化性: 37.176514 Å^3
• 极化表面积: 83.36 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: -0.71
• LOG S: -2.53
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 1