7-cyclohexyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 444374
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n2c(nn1)cccc2)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nnc2n1cccc2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-18-20(10-6-13-24(18)16-7-2-1-3-8-16)11-14-23(15-20)19-22-21-17-9-4-5-12-25(17)19/h4-5,9,12,16H,1-3,6-8,10-11,13-15H2
• InChIKey: AFBREZPSDJXRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[1,2,4]triazolo[4,3-a]pyridin-3-yl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.341224
• LogD (pH = 7.4): 2.3425543
• Log P: 2.3425713
• 摩尔折射率: 103.6816 cm^3
• 极化性: 38.345127 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2