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

• ChemBase编号: 428462
• 分子式: C26H33F3N2O
• 平均质量: 446.5482296
• 单一同位素质量: 446.25449835
• SMILES: N1([C@@H]2[C@@H](CN(C3C4CC5CC3CC(C4)C5)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)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H33F3N2O/c27-26(28,29)22-3-1-2-16(13-22)14-31-23-6-7-30(15-19(23)4-5-24(31)32)25-20-9-17-8-18(11-20)12-21(25)10-17/h1-3,13,17-21,23,25H,4-12,14-15H2/t17?,18?,19-,20?,21?,23+,25?/m1/s1
• InChIKey: CRAMUWDDWICWMJ-BRHPHVEVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.92

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9977998
• LogD (pH = 7.4): 1.301138
• Log P: 4.493559
• 摩尔折射率: 118.387 cm^3
• 极化性: 45.364826 Å^3
• 极化表面积: 23.55 Å^2