7-cyclohexyl-2-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 533341
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c12c(N3CC4(C(=O)N(C5CCCCC5)CCC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H28N4OS/c1-15-12-17-18(22-14-23-19(17)27-15)24-11-9-21(13-24)8-5-10-25(20(21)26)16-6-3-2-4-7-16/h12,14,16H,2-11,13H2,1H3
• InChIKey: PYVVAHAWPJPROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.382443
• LogD (pH = 7.4): 4.3926325
• Log P: 4.392764
• 摩尔折射率: 109.4405 cm^3
• 极化性: 41.75754 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2