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

• ChemBase编号: 689916
• 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)Cc1c(OC)cccc1)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(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C27H37N3O3/c1-4-22-26(27(32)28-17-20-11-9-15-29-14-8-7-12-23(20)29)24(31)16-19(2)30(22)18-21-10-5-6-13-25(21)33-3/h5-6,10,13,16,20,23H,4,7-9,11-12,14-15,17-18H2,1-3H3,(H,28,32)/t20-,23+/m0/s1
• InChIKey: CIOSFIDOCJOCQI-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-1-[(2-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-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-1-(2-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: 15.431753
• 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: 50.95001 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: -3.77
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5