N-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase编号: 469564
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c2c(nc(n1)C)scc2)NC1CC2(OC1)CCNCC2
• Canonical SMILES: Cc1nc(NC2COC3(C2)CCNCC3)c2c(n1)scc2
• InChI: InChI=1S/C15H20N4OS/c1-10-17-13(12-2-7-21-14(12)18-10)19-11-8-15(20-9-11)3-5-16-6-4-15/h2,7,11,16H,3-6,8-9H2,1H3,(H,17,18,19)
• InChIKey: QXONBIGXQMFYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC传统名: N-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• 别名: N-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

理论计算性质

JChem

• Acid pKa: 17.416254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2397337
• LogD (pH = 7.4): -1.3204172
• Log P: 1.22345
• 摩尔折射率: 84.8028 cm^3
• 极化性: 32.454666 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.52
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 2