7-[(2,3-dimethoxyphenyl)methyl]-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 484234
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)CCc1c[nH]nc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)CCc1c[nH]nc1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-6-3-5-18(20(19)29-2)15-26-10-4-8-22(21(26)27)9-12-25(16-22)11-7-17-13-23-24-14-17/h3,5-6,13-14H,4,7-12,15-16H2,1-2H3,(H,23,24)
• InChIKey: QUEMRVNVIQDYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.517561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5388032
• LogD (pH = 7.4): -0.3294958
• Log P: 1.8685274
• 摩尔折射率: 113.195 cm^3
• 极化性: 43.22584 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.66
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7