(4aR,8aS)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 443438
• 分子式: C26H29F3N2O2
• 平均质量: 458.5158696
• 单一同位素质量: 458.21811284
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(OCC=C)cccc3)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O2/c1-2-15-33-24-6-4-3-5-21(24)18-30-14-13-23-20(17-30)9-12-25(32)31(23)16-19-7-10-22(11-8-19)26(27,28)29/h2-8,10-11,20,23H,1,9,12-18H2/t20-,23+/m1/s1
• InChIKey: SRYPDDUBTCJZBL-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[2-(allyloxy)benzyl]-1-[4-(trifluoromethyl)benzyl]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): 1.7005365
• LogD (pH = 7.4): 3.4425585
• Log P: 4.615808
• 摩尔折射率: 123.1753 cm^3
• 极化性: 46.513424 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7