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

• ChemBase编号: 863368
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12c(N3CC4(C(=O)N(CCCOC)CCC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-11-15-16(20-13-21-17(15)26-14)23-9-6-19(12-23)5-3-7-22(18(19)24)8-4-10-25-2/h11,13H,3-10,12H2,1-2H3
• InChIKey: JCZVAPIJBSTNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropyl)-2-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(3-methoxypropyl)-2-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxypropyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.596158
• LogD (pH = 7.4): 2.6063461
• Log P: 2.6064777
• 摩尔折射率: 104.3352 cm^3
• 极化性: 39.511833 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: 1.94
• LOG S: -3.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5