3-methyl-8-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 443225
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(n3cnnc3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H18N6O3/c1-20-9-16(25-15(20)24)4-6-21(7-5-16)14(23)12-2-3-13(17-8-12)22-10-18-19-11-22/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: LEVQOCKXHBPEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92443776
• LogD (pH = 7.4): -0.9240336
• Log P: -0.92402846
• 摩尔折射率: 100.5175 cm^3
• 极化性: 33.095257 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -1.38
• LOG S: -1.83
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 2