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

• ChemBase编号: 687318
• 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(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C22H30N4O3/c1-24-13-10-23-19(24)15-25-12-9-22(16-25)8-5-11-26(21(22)27)14-17-6-4-7-18(28-2)20(17)29-3/h4,6-7,10,13H,5,8-9,11-12,14-16H2,1-3H3
• InChIKey: HSGYVSKBEMYSOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90779155
• LogD (pH = 7.4): 0.7583752
• Log P: 1.4540547
• 摩尔折射率: 111.9311 cm^3
• 极化性: 43.227364 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.09
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4