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

• ChemBase编号: 344977
• 分子式: C26H29F3N2O
• 平均质量: 442.5164696
• 单一同位素质量: 442.22319822
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/C)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O/c1-19(15-20-5-3-2-4-6-20)16-30-14-13-24-22(18-30)9-12-25(32)31(24)17-21-7-10-23(11-8-21)26(27,28)29/h2-8,10-11,15,22,24H,9,12-14,16-18H2,1H3/b19-15+/t22-,24+/m1/s1
• InChIKey: MDIAEZSIZHFWAX-IOMURQGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7336897
• LogD (pH = 7.4): 3.360232
• Log P: 4.8955064
• 摩尔折射率: 122.15 cm^3
• 极化性: 45.882927 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5