8-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 393096
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cc(nn2CCN(C)C)C)CCC1=O
• InChI: InChI=1S/C20H33N5O2/c1-5-23-14-20(9-7-18(23)26)8-6-10-24(15-20)19(27)17-13-16(2)21-25(17)12-11-22(3)4/h13H,5-12,14-15H2,1-4H3
• InChIKey: JZUMDFYCAPAMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-2-ethyl-2,8-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): -2.5461662
• LogD (pH = 7.4): -0.7740427
• Log P: 0.16637287
• 摩尔折射率: 118.078 cm^3
• 极化性: 40.572582 Å^3
• 极化表面积: 61.68 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: -0.34
• LOG S: -2.96
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5