8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 627908
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c2cc(C(=O)N3CCC4(OCCC4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N5O2/c23-16(14-3-7-18-15(11-14)22-12-19-20-13-22)21-8-1-4-17(6-9-21)5-2-10-24-17/h3,7,11-13H,1-2,4-6,8-10H2
• InChIKey: RVOCOABKKAYWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25853857
• LogD (pH = 7.4): 0.25884718
• Log P: 0.2588511
• 摩尔折射率: 101.8017 cm^3
• 极化性: 33.646584 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.19
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2