2-(3-methoxypropyl)-8-{thieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 441445
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c2sccc2ncn1)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1ncnc2c1scc2
• InChI: InChI=1S/C18H24N4O2S/c1-24-9-2-6-22-12-18(11-15(22)23)4-7-21(8-5-18)17-16-14(3-10-25-16)19-13-20-17/h3,10,13H,2,4-9,11-12H2,1H3
• InChIKey: XHTCSJGTJBWSMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4596086
• LogD (pH = 7.4): 1.466976
• Log P: 1.4670708
• 摩尔折射率: 98.9025 cm^3
• 极化性: 38.401867 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.82
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5