9-methyl-3-(1-propyl-1H-pyrazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 652134
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(C(=O)CC3)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C18H28N4O2/c1-3-11-22-15(5-10-19-22)17(24)21-13-8-18(9-14-21)6-4-16(23)20(2)12-7-18/h5,10H,3-4,6-9,11-14H2,1-2H3
• InChIKey: DOHFHOVNLYIPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(1-propyl-1H-pyrazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-(2-propylpyrazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6716202
• LogD (pH = 7.4): 0.67163414
• Log P: 0.6716343
• 摩尔折射率: 104.9004 cm^3
• 极化性: 35.448383 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3