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

• ChemBase编号: 485433
• 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(CC2)C/C=C/c2ccc(cc2)OC)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O2/c1-33-23-11-6-19(7-12-23)3-2-15-30-16-14-24-21(18-30)8-13-25(32)31(24)17-20-4-9-22(10-5-20)26(27,28)29/h2-7,9-12,21,24H,8,13-18H2,1H3/b3-2+/t21-,24+/m1/s1
• InChIKey: WDKDXJONLPACMN-OVAAIJKMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2E)-3-(4-methoxyphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5739039
• LogD (pH = 7.4): 3.3145564
• Log P: 4.494474
• 摩尔折射率: 124.3312 cm^3
• 极化性: 46.5864 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5