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

• ChemBase编号: 409997
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H22N4O3/c1-4-19-11(2)8-12(16-19)13(20)18-7-5-6-15(10-18)9-17(3)14(21)22-15/h8H,4-7,9-10H2,1-3H3
• InChIKey: HHCMKDUDRFWEML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72395253
• LogD (pH = 7.4): 0.72395617
• Log P: 0.7239562
• 摩尔折射率: 92.4052 cm^3
• 极化性: 30.602259 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.75
• LOG S: -2.1
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2