7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 351592
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C25H36N4O3/c1-5-8-20-15-21(27(2)26-20)24(30)29-14-12-25(18-29)11-7-13-28(17-25)16-19-9-6-10-22(31-3)23(19)32-4/h6,9-10,15H,5,7-8,11-14,16-18H2,1-4H3
• InChIKey: BOVJTVNPHIHJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methyl-5-propylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3197299
• LogD (pH = 7.4): 2.0900981
• Log P: 2.852487
• 摩尔折射率: 137.8507 cm^3
• 极化性: 48.45483 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3