3-methyl-8-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 379611
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H25N5O3/c1-20-12-17(25-16(20)24)7-5-9-21(11-8-17)15(23)14-19-18-13-6-3-2-4-10-22(13)14/h2-12H2,1H3
• InChIKey: HOCAQEBMEPWUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17527072
• LogD (pH = 7.4): 0.1753397
• Log P: 0.17534058
• 摩尔折射率: 92.9238 cm^3
• 极化性: 34.5489 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 0.15
• LOG S: -3.17
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 1