2-[2-(dimethylamino)ethyl]-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 848269
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)Cc2c(C)[nH][nH]c2=O)CCC1=O)C
• InChI: InChI=1S/C19H31N5O3/c1-14-15(18(27)21-20-14)11-17(26)23-8-4-6-19(12-23)7-5-16(25)24(13-19)10-9-22(2)3/h4-13H2,1-3H3,(H2,20,21,27)
• InChIKey: DSDIMSCONJOQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.8103094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2144914
• LogD (pH = 7.4): -2.5578167
• Log P: -2.258875
• 摩尔折射率: 114.727 cm^3
• 极化性: 39.622986 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.6
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5