3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 602000
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H28N6O/c27-19(16-13-20(14-22-16)6-8-21-9-7-20)25-11-4-15(5-12-25)18-24-23-17-3-1-2-10-26(17)18/h1-3,10,15-16,21-22H,4-9,11-14H2
• InChIKey: QAAVJSWYOFDBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-2,8-diazaspiro[4.5]decane
• 别名: 3-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)carbonyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 摩尔折射率: 106.1113 cm^3
• 极化性: 40.264633 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.0784283
• LogD (pH = 7.4): -5.8160076
• Log P: -0.6350836

Provided by Chembridge

• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.42