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

• ChemBase编号: 757808
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C16H24N4O3/c1-4-7-20-9-13(12(2)17-20)14(21)19-8-5-6-16(11-19)10-18(3)15(22)23-16/h9H,4-8,10-11H2,1-3H3
• InChIKey: ONOGSEGYKWCAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(3-methyl-1-propylpyrazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-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): 0.79230326
• LogD (pH = 7.4): 0.7924354
• Log P: 0.79243714
• 摩尔折射率: 96.743 cm^3
• 极化性: 32.426224 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.89
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3