(4aR,8aS)-6-(1H-indol-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 368052
• 分子式: C25H26F3N3O
• 平均质量: 441.4886496
• 单一同位素质量: 441.20279713
• SMILES: N1([C@@H]2[C@@H](CN(Cc3[nH]c4c(c3)cccc4)CC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccc(c1)C(F)(F)F)CCN(C2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26F3N3O/c26-25(27,28)20-6-3-4-17(12-20)14-31-23-10-11-30(15-19(23)8-9-24(31)32)16-21-13-18-5-1-2-7-22(18)29-21/h1-7,12-13,19,23,29H,8-11,14-16H2/t19-,23+/m1/s1
• InChIKey: COKFIAVYSPZPDF-XXBNENTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660728
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0618186
• LogD (pH = 7.4): 2.7776003
• Log P: 4.0609927
• 摩尔折射率: 118.5134 cm^3
• 极化性: 45.71767 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.75
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4