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

• ChemBase编号: 560160
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c2nc(C(=O)N3CCC4(CC3)OCCCC4OC)ccc2)cnnc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C18H23N5O3/c1-25-15-5-3-11-26-18(15)7-9-22(10-8-18)17(24)14-4-2-6-16(21-14)23-12-19-20-13-23/h2,4,6,12-13,15H,3,5,7-11H2,1H3
• InChIKey: AWFXNMNTHRBUCE-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-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-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): 0.14002857
• LogD (pH = 7.4): 0.14012906
• Log P: 0.14013034
• 摩尔折射率: 107.4988 cm^3
• 极化性: 36.209316 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: -0.47
• LOG S: -2.71
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3