2-[2-(dimethylamino)ethyl]-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 574053
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCc1c[nH]nc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCCc2c[nH]nc2)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-23(2)11-12-25-16-20(9-7-19(25)27)8-4-10-24(15-20)18(26)6-3-5-17-13-21-22-14-17/h13-14H,3-12,15-16H2,1-2H3,(H,21,22)
• InChIKey: ALOMXVDELZQBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.318201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3510005
• LogD (pH = 7.4): -0.5955446
• Log P: 0.50382024
• 摩尔折射率: 106.8978 cm^3
• 极化性: 40.936054 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.73
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7