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

• ChemBase编号: 605652
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C18H24N4OS/c1-3-8-21-9-4-6-18(17(21)23)7-10-22(12-18)16-15-14(5-11-24-15)19-13(2)20-16/h5,11H,3-4,6-10,12H2,1-2H3
• InChIKey: JKELMKXWTPMNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-methylthieno[3,2-d]pyrimidin-4-yl)-7-propyl-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): 3.4070966
• LogD (pH = 7.4): 3.4771345
• Log P: 3.4781053
• 摩尔折射率: 96.9424 cm^3
• 极化性: 37.61936 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: 2.79
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3