N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 227212
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(=O)n(cnc1scc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)ccs2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c23-16(11-22-12-20-17-14(18(22)24)6-9-25-17)19-10-13-4-3-8-21-7-2-1-5-15(13)21/h6,9,12-13,15H,1-5,7-8,10-11H2,(H,19,23)/t13-,15+/m0/s1
• InChIKey: GVCWGQAJUHPWFV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-oxothieno[2,3-d]pyrimidin-3-yl}acetamide

登记号

• PubChem SID: 164283122
• PubChem CID: 71754344

理论计算性质

• Acid pKa: 14.925927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1446624
• LogD (pH = 7.4): -0.82497436
• Log P: 1.2286694
• 摩尔折射率: 98.8478 cm^3
• 极化性: 37.077625 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds