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

• ChemBase编号: 227281
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C23H32N4O4/c1-15-25-18-12-21(31-3)20(30-2)11-17(18)23(29)27(15)14-22(28)24-13-16-7-6-10-26-9-5-4-8-19(16)26/h11-12,16,19H,4-10,13-14H2,1-3H3,(H,24,28)/t16-,19+/m0/s1
• InChIKey: RBDDPMLASARJKQ-QFBILLFUSA-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-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)acetamide

登记号

• PubChem SID: 164283191
• PubChem CID: 71754411

理论计算性质

• Acid pKa: 14.91601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3583744
• LogD (pH = 7.4): -1.038064
• Log P: 1.0155876
• 摩尔折射率: 119.999 cm^3
• 极化性: 45.260933 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 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