3-methyl-7-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 457135
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C17H19N5O3/c1-20-9-17(25-16(20)24)7-4-8-21(10-17)15(23)13-5-2-3-6-14(13)22-12-18-11-19-22/h2-3,5-6,11-12H,4,7-10H2,1H3
• InChIKey: MEQYXOVDIQMVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(1,2,4-triazol-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75307894
• LogD (pH = 7.4): 0.7531742
• Log P: 0.75317544
• 摩尔折射率: 91.5113 cm^3
• 极化性: 34.581093 Å^3
• 极化表面积: 80.56 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: -0.38
• LOG S: -2.67
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2