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

• ChemBase编号: 669637
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C17H19N5O3/c1-21-10-17(25-16(21)24)6-8-22(9-7-17)15(23)13-5-3-2-4-12(13)14-18-11-19-20-14/h2-5,11H,6-10H2,1H3,(H,18,19,20)
• InChIKey: RJZKWPOMQXBEJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7978266
• LogD (pH = 7.4): 0.7823052
• Log P: 0.79806787
• 摩尔折射率: 102.4689 cm^3
• 极化性: 34.587276 Å^3
• 极化表面积: 91.42 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: 1
• Log P: -0.38
• LOG S: -2.67
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2