9-methyl-3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 635164
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12c(N3CCC4(CCN(C(=O)CC4)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H24N4OS/c1-13-11-24-16-15(13)19-12-20-17(16)22-9-6-18(7-10-22)4-3-14(23)21(2)8-5-18/h11-12H,3-10H2,1-2H3
• InChIKey: CMWMYTGIJQGFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6954334
• LogD (pH = 7.4): 2.7006707
• Log P: 2.700738
• 摩尔折射率: 97.3908 cm^3
• 极化性: 37.615993 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1