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

• ChemBase编号: 392861
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)Cn2cncc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)Cn1cncc1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-6-3-5-18(21(19)29-2)13-24-10-4-7-22(15-24)8-11-26(16-22)20(27)14-25-12-9-23-17-25/h3,5-6,9,12,17H,4,7-8,10-11,13-16H2,1-2H3
• InChIKey: ZKODUHMNHLGUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(imidazol-1-yl)ethanone
• 别名: 7-(2,3-dimethoxybenzyl)-2-(1H-imidazol-1-ylacetyl)-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): -1.9105544
• LogD (pH = 7.4): 0.3247119
• Log P: 1.1537576
• 摩尔折射率: 111.9303 cm^3
• 极化性: 43.30825 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: 1.71
• LOG S: -1.89
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4