5-methoxy-9-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 316353
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c2ncc(C(=O)N3CCC4(CC3)OCCCC4OC)cc2)cnnc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H23N5O3/c1-25-15-3-2-10-26-18(15)6-8-22(9-7-18)17(24)14-4-5-16(19-11-14)23-12-20-21-13-23/h4-5,11-13,15H,2-3,6-10H2,1H3
• InChIKey: KQLFKZBCHOBMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2461293
• LogD (pH = 7.4): -0.24572514
• Log P: -0.24571998
• 摩尔折射率: 107.8708 cm^3
• 极化性: 36.204227 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3