N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 761583
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n12c(nnc1cccc2)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1nnc2n1cccc2
• InChI: InChI=1S/C16H22N4O2/c1-2-7-20-14(3-1)18-19-15(20)12-17-13-4-8-22-16(11-13)5-9-21-10-6-16/h1-3,7,13,17H,4-6,8-12H2
• InChIKey: FWEQQLBKAGAFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3139727
• LogD (pH = 7.4): -1.5849642
• Log P: -0.72324604
• 摩尔折射率: 85.5682 cm^3
• 极化性: 32.28264 Å^3
• 极化表面积: 60.68 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.36
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 3