N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 687234
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCc1c(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c(=O)cc(n1Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H37N3O3/c1-4-23-26(27(32)28-17-21-8-7-15-29-14-6-5-9-24(21)29)25(31)16-19(2)30(23)18-20-10-12-22(33-3)13-11-20/h10-13,16,21,24H,4-9,14-15,17-18H2,1-3H3,(H,28,32)/t21-,24+/m0/s1
• InChIKey: JTINRSQVUFQCFL-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-1-(4-methoxybenzyl)-6-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.364509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50506747
• LogD (pH = 7.4): 2.1798742
• Log P: 3.5933425
• 摩尔折射率: 134.9248 cm^3
• 极化性: 50.94976 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.11
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5