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

• ChemBase编号: 331490
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H24N4O2S/c1-13-19-15(14-4-11-25-16(14)20-13)22-8-6-18(12-22)5-3-7-21(17(18)23)9-10-24-2/h4,11H,3,5-10,12H2,1-2H3
• InChIKey: IBJBDDLFGNUCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-(2-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): 2.3758476
• LogD (pH = 7.4): 2.4813051
• Log P: 2.4828336
• 摩尔折射率: 99.0379 cm^3
• 极化性: 37.679432 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4