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

• ChemBase编号: 636683
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(ccn1)C)CN1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C22H32N4O2/c1-24-13-10-23-20(24)15-26-12-9-22(17-26)8-5-11-25(16-22)14-18-6-4-7-19(27-2)21(18)28-3/h4,6-7,10,13H,5,8-9,11-12,14-17H2,1-3H3
• InChIKey: GXMACNFVQWZMKH-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]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -1.7917928
• LogD (pH = 7.4): 0.6848614
• Log P: 2.049928
• 摩尔折射率: 112.0998 cm^3
• 极化性: 43.541557 Å^3
• 极化表面积: 42.76 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: 2.31
• LOG S: -1.61
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4