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

• ChemBase编号: 587231
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(n(ccn1)CC)CN1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1nccn1CC
• InChI: InChI=1S/C23H34N4O2/c1-4-27-14-11-24-21(27)16-26-13-10-23(18-26)9-6-12-25(17-23)15-19-7-5-8-20(28-2)22(19)29-3/h5,7-8,11,14H,4,6,9-10,12-13,15-18H2,1-3H3
• InChIKey: TYNOJWZDJUOUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(1-ethyl-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): -1.4515795
• LogD (pH = 7.4): 1.0365013
• Log P: 2.406736
• 摩尔折射率: 116.8484 cm^3
• 极化性: 45.384308 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -1.93
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4