(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 419165
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/C)CC2)CCC1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C26H32N2O2/c1-20(16-21-6-4-3-5-7-21)17-27-15-14-25-23(19-27)10-13-26(29)28(25)18-22-8-11-24(30-2)12-9-22/h3-9,11-12,16,23,25H,10,13-15,17-19H2,1-2H3/b20-16+/t23-,25+/m1/s1
• InChIKey: WIKFEKCZVBGJNY-KFYHQIPESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(4-methoxybenzyl)-6-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69121605
• LogD (pH = 7.4): 2.3123057
• Log P: 3.8599868
• 摩尔折射率: 122.6395 cm^3
• 极化性: 47.51871 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5