8-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 540616
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCC3(OCCC3)CC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C15H19N5O2/c1-19-13-12(17-18-19)9-11(10-16-13)14(21)20-6-4-15(5-7-20)3-2-8-22-15/h9-10H,2-8H2,1H3
• InChIKey: VMLUMZNLHJSNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16349183
• LogD (pH = 7.4): 0.16349256
• Log P: 0.16349258
• 摩尔折射率: 91.8477 cm^3
• 极化性: 30.81819 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.42
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 1