9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 719001
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2cn(nc2C)C)CCC1=O)C
• InChI: InChI=1S/C19H33N5O/c1-16-17(13-22(4)20-16)14-23-9-7-19(8-10-23)6-5-18(25)24(15-19)12-11-21(2)3/h13H,5-12,14-15H2,1-4H3
• InChIKey: XBGQYYKCQQPHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(1,3-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): -5.4093404
• LogD (pH = 7.4): -1.9162167
• Log P: 0.37706068
• 摩尔折射率: 113.2768 cm^3
• 极化性: 39.240337 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 0.51
• LOG S: -2.17
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5