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

• ChemBase编号: 339948
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2ccc(cc2)OC)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H34N2O3/c1-31-24-10-5-21(6-11-24)4-3-17-28-18-16-26-23(20-28)9-14-27(30)29(26)19-15-22-7-12-25(32-2)13-8-22/h3-8,10-13,23,26H,9,14-20H2,1-2H3/b4-3+/t23-,26+/m1/s1
• InChIKey: YWLQRWDSUWGBRB-BENAETJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83728355
• LogD (pH = 7.4): 2.580551
• Log P: 3.7476153
• 摩尔折射率: 129.5757 cm^3
• 极化性: 50.018837 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.47
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6