9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 613661
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)CCc2n[nH]c(c2C)C)CCC1=O
• InChI: InChI=1S/C22H35N5O2/c1-16-17(2)23-24-19(16)4-5-20(28)26-12-9-22(10-13-26)8-6-21(29)27(15-22)18-7-11-25(3)14-18/h18H,4-15H2,1-3H3,(H,23,24)
• InChIKey: MAAMTUXLEQXNFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.197728
• LogD (pH = 7.4): -0.423358
• Log P: 0.43844467
• 摩尔折射率: 114.7845 cm^3
• 极化性: 43.73517 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.38
• LOG S: -3.31
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4