N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}acetamide

• ChemBase编号: 221633
• 分子式: C23H32N4O4S
• 平均质量: 460.58958
• 单一同位素质量: 460.21442652
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CSCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc2nc(CSCC(=O)NC[C@@H]3CCCN4[C@@H]3CCCC4)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C23H32N4O4S/c1-30-19-10-16-17(11-20(19)31-2)25-21(26-23(16)29)13-32-14-22(28)24-12-15-6-5-9-27-8-4-3-7-18(15)27/h10-11,15,18H,3-9,12-14H2,1-2H3,(H,24,28)(H,25,26,29)/t15-,18+/m0/s1
• InChIKey: LCVVTZARYONMQS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]sulfanyl}acetamide

登记号

• PubChem SID: 164277543
• PubChem CID: 29147862

理论计算性质

• Acid pKa: 9.932195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2772524
• LogD (pH = 7.4): -0.95142925
• Log P: 0.62811166
• 摩尔折射率: 127.7301 cm^3
• 极化性: 48.332035 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8
• 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