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

• ChemBase编号: 588622
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n2c(nn1)cccc2)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1nnc2n1cccc2
• InChI: InChI=1S/C17H23N5O/c1-2-9-20-10-5-7-17(15(20)23)8-12-21(13-17)16-19-18-14-6-3-4-11-22(14)16/h3-4,6,11H,2,5,7-10,12-13H2,1H3
• InChIKey: UEHGUQPZOJYCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-propyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-propyl-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-propyl-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): 1.421285
• LogD (pH = 7.4): 1.4226141
• Log P: 1.422631
• 摩尔折射率: 91.94 cm^3
• 极化性: 33.55323 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.87
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3