7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 685104
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-27-21-8-3-7-20(22(21)28-2)16-25-12-5-9-23(17-25)10-13-26(18-23)15-19-6-4-11-24-14-19/h3-4,6-8,11,14H,5,9-10,12-13,15-18H2,1-2H3
• InChIKey: CYCZPJLPMUHSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-(3-pyridinylmethyl)-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): -1.9351444
• LogD (pH = 7.4): 0.7830945
• Log P: 2.653883
• 摩尔折射率: 112.7644 cm^3
• 极化性: 44.07747 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.63
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4