9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657488
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cc(nn2C)C)CCC1=O
• InChI: InChI=1S/C17H26N4O3/c1-13-11-14(19(2)18-13)16(24)20-7-5-17(6-8-20)4-3-15(23)21(12-17)9-10-22/h11,22H,3-10,12H2,1-2H3
• InChIKey: NGXJYIRBKCMTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylpyrazole-3-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0552098
• LogD (pH = 7.4): -1.0550905
• Log P: -1.0550891
• 摩尔折射率: 101.7566 cm^3
• 极化性: 34.188694 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.43
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3