2-(2-amino-6-methylpyrimidin-4-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 430759
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C22H29N5O3/c1-15-12-18(25-21(23)24-15)27-11-9-22(14-27)8-5-10-26(20(22)28)13-16-6-4-7-17(29-2)19(16)30-3/h4,6-7,12H,5,8-11,13-14H2,1-3H3,(H2,23,24,25)
• InChIKey: DDIYCXAOPBCRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-amino-6-methyl-4-pyrimidinyl)-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.021206
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2537339
• LogD (pH = 7.4): 1.3936023
• Log P: 2.0945067
• 摩尔折射率: 116.8542 cm^3
• 极化性: 43.550213 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.89
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5