3-methyl-8-(3-methyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 648190
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C14H20N4O3/c1-10-8-11(16-15-10)12(19)18-6-3-4-14(5-7-18)9-17(2)13(20)21-14/h8H,3-7,9H2,1-2H3,(H,15,16)
• InChIKey: AANCALWIGCKDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(3-methyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(5-methyl-2H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 9.847694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23079212
• LogD (pH = 7.4): -0.23211901
• Log P: -0.23060843
• 摩尔折射率: 76.9973 cm^3
• 极化性: 28.847933 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.9
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1