7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 773543
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H22N4O3/c1-4-11-10(2)12(17-16-11)13(20)19-7-5-6-15(9-19)8-18(3)14(21)22-15/h4-9H2,1-3H3,(H,16,17)
• InChIKey: XAZLYFSQWRTGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.700752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9232757
• LogD (pH = 7.4): 0.9233664
• Log P: 0.9233891
• 摩尔折射率: 81.8 cm^3
• 极化性: 30.602013 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.62
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2