1-(benzyloxy)-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 402043
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(N(C(=O)CC2)OCc2ccccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1)C
• InChI: InChI=1S/C23H30N4O3/c1-3-7-19-16-20(25(2)24-19)22(29)26-14-12-23(13-15-26)11-10-21(28)27(23)30-17-18-8-5-4-6-9-18/h4-6,8-9,16H,3,7,10-15,17H2,1-2H3
• InChIKey: JPDYALDXPBFYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-(2-methyl-5-propylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1755328
• LogD (pH = 7.4): 2.1756213
• Log P: 2.1756222
• 摩尔折射率: 126.0001 cm^3
• 极化性: 43.80354 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -3.01
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6