2-[2-(pyridin-3-yl)ethyl]-9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 552086
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n2c(nn1)cccc2)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)c1nnc2n1cccc2
• InChI: InChI=1S/C22H26N6O/c29-20-6-8-22(17-27(20)13-7-18-4-3-11-23-16-18)9-14-26(15-10-22)21-25-24-19-5-1-2-12-28(19)21/h1-5,11-12,16H,6-10,13-15,17H2
• InChIKey: OPPMBSHXLITOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-yl)ethyl]-9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-3-yl)ethyl]-9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-3-ylethyl)-9-[1,2,4]triazolo[4,3-a]pyridin-3-yl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1791539
• LogD (pH = 7.4): 1.2700744
• Log P: 1.2713969
• 摩尔折射率: 114.4273 cm^3
• 极化性: 42.241516 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.93
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4