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

• ChemBase编号: 608786
• 分子式: C28H32F3N3O2
• 平均质量: 499.5677896
• 单一同位素质量: 499.24466194
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc(cc1)C(F)(F)F)CCN(C2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C28H32F3N3O2/c29-28(30,31)23-9-4-20(5-10-23)18-34-25-14-17-33(19-22(25)8-13-26(34)35)27(36)21-6-11-24(12-7-21)32-15-2-1-3-16-32/h4-7,9-12,22,25H,1-3,8,13-19H2/t22-,25+/m1/s1
• InChIKey: PHAJPVGDFAHGME-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[4-(piperidin-1-yl)benzoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[4-(piperidin-1-yl)benzoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[4-(1-piperidinyl)benzoyl]-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): 4.342403
• LogD (pH = 7.4): 4.357045
• Log P: 4.357235
• 摩尔折射率: 134.4491 cm^3
• 极化性: 49.68889 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 4.61
• LOG S: -6.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4