2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 543353
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n2c(nn1)CCCC2)CN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1nnc3n1CCCC3)CCNCC2
• InChI: InChI=1S/C16H25N5O/c22-15-4-5-16(6-8-17-9-7-16)12-20(15)11-14-19-18-13-3-1-2-10-21(13)14/h17H,1-12H2
• InChIKey: VWLSHNVONHOHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7916884
• LogD (pH = 7.4): -3.103942
• Log P: -0.5713048
• 摩尔折射率: 85.7998 cm^3
• 极化性: 32.44755 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2