9-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 539474
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C22H35N5O2/c1-4-10-27-17(2)19(14-23-27)21(29)25-12-8-22(9-13-25)7-5-20(28)26(16-22)18-6-11-24(3)15-18/h14,18H,4-13,15-16H2,1-3H3
• InChIKey: KJSFWNOHTBHZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methyl-1-propylpyrazole-4-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0065978
• LogD (pH = 7.4): -0.23242052
• Log P: 0.6293797
• 摩尔折射率: 126.0033 cm^3
• 极化性: 43.525475 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.75
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4