7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 359841
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3cnc(nc3)C)CC2)CCC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C23H32N4O2/c1-18-24-12-19(13-25-18)14-27-11-9-23(17-27)8-5-10-26(16-23)15-20-6-4-7-21(28-2)22(20)29-3/h4,6-7,12-13H,5,8-11,14-17H2,1-3H3
• InChIKey: IOHLCGYPFYAWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9134384
• LogD (pH = 7.4): 0.8574063
• Log P: 2.3949971
• 摩尔折射率: 116.21 cm^3
• 极化性: 44.94192 Å^3
• 极化表面积: 50.72 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: 2.52
• LOG S: -1.81
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4