2-benzyl-8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 854349
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C22H24N4OS/c1-16-23-20(18-7-12-28-21(18)24-16)25-10-8-22(9-11-25)13-19(27)26(15-22)14-17-5-3-2-4-6-17/h2-7,12H,8-11,13-15H2,1H3
• InChIKey: HKNCCILCIULTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-(2-methylthieno[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.760951
• LogD (pH = 7.4): 3.8687136
• Log P: 3.870279
• 摩尔折射率: 112.5552 cm^3
• 极化性: 42.87039 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3