2-[2-(dimethylamino)ethyl]-9-(trimethyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 464948
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-15-18(16(2)23(5)21-15)19(27)24-10-8-20(9-11-24)7-6-17(26)25(14-20)13-12-22(3)4/h6-14H2,1-5H3
• InChIKey: JTYQFGZVGMUKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(trimethyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(trimethylpyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-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): -2.921946
• LogD (pH = 7.4): -1.1661516
• Log P: -0.06678234
• 摩尔折射率: 118.7556 cm^3
• 极化性: 40.49439 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: 0.08
• LOG S: -3.32
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4