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

• ChemBase编号: 552977
• 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)CCc1c(OC)cccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H37N3O3/c1-19-17-24(31)26(20(2)30(19)16-13-21-9-4-5-12-25(21)33-3)27(32)28-18-22-10-8-15-29-14-7-6-11-23(22)29/h4-5,9,12,17,22-23H,6-8,10-11,13-16,18H2,1-3H3,(H,28,32)/t22-,23+/m0/s1
• InChIKey: BGQJYWFYVJFBOC-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.331665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27120647
• LogD (pH = 7.4): 1.946013
• Log P: 3.3594813
• 摩尔折射率: 135.1558 cm^3
• 极化性: 50.87624 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: -4.85
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6