N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 228205
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1c(C)cc(n(c1=O)C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H34N4O3/c1-17-15-18(2)29(3)26(33)23(17)25(32)28-21-11-9-19(10-12-21)24(31)27-16-20-7-6-14-30-13-5-4-8-22(20)30/h9-12,15,20,22H,4-8,13-14,16H2,1-3H3,(H,27,31)(H,28,32)/t20-,22+/m0/s1
• InChIKey: ZJGBCHIISGISFT-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide

登记号

• PubChem SID: 164284115
• PubChem CID: 71755320

理论计算性质

• Acid pKa: 12.763756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1469396
• LogD (pH = 7.4): 0.18699412
• Log P: 2.22093
• 摩尔折射率: 133.3523 cm^3
• 极化性: 49.412876 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 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