7-(cyclopropylmethyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 660228
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1nnc2n1CCCC2)CC1CC1
• InChI: InChI=1S/C19H27N5O2/c25-17(16-21-20-15-4-1-2-10-24(15)16)23-11-8-19(13-23)7-3-9-22(18(19)26)12-14-5-6-14/h14H,1-13H2
• InChIKey: ISYHQVNRAFDVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-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): 0.32058915
• LogD (pH = 7.4): 0.32065928
• Log P: 0.32066017
• 摩尔折射率: 98.9666 cm^3
• 极化性: 36.76306 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3