3-methyl-7-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 638220
• 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)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H22N4O3/c1-4-6-19-11(2)12(8-16-19)13(20)18-7-5-15(10-18)9-17(3)14(21)22-15/h8H,4-7,9-10H2,1-3H3
• InChIKey: ANJGWWIWCYWFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(5-methyl-1-propylpyrazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3432217
• LogD (pH = 7.4): 0.34326506
• Log P: 0.3432656
• 摩尔折射率: 92.6566 cm^3
• 极化性: 30.598728 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: -0.16
• LOG S: -2.61
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3