2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 485615
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(C(=O)N2CC3(CN(CCc4ccccc4)CCC3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1)C
• InChI: InChI=1S/C24H34N4O/c1-3-13-28-17-22(20(2)25-28)23(29)27-16-12-24(19-27)11-7-14-26(18-24)15-10-21-8-5-4-6-9-21/h4-6,8-9,17H,3,7,10-16,18-19H2,1-2H3
• InChIKey: CPSFEUVKTPOVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-methyl-1-propylpyrazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.00473018
• LogD (pH = 7.4): 1.5044868
• Log P: 3.2707155
• 摩尔折射率: 129.8465 cm^3
• 极化性: 45.186954 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4