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

• ChemBase编号: 499624
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)n(ncc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H30N4O3/c1-24-18(8-11-23-24)21(27)26-13-10-22(16-26)9-5-12-25(15-22)14-17-6-4-7-19(28-2)20(17)29-3/h4,6-8,11H,5,9-10,12-16H2,1-3H3
• InChIKey: UZUSPCJABQGYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(1-methyl-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): -0.9560571
• LogD (pH = 7.4): 0.8141995
• Log P: 1.5760123
• 摩尔折射率: 124.0313 cm^3
• 极化性: 43.01614 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.98
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3