1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethan-1-one

• ChemBase编号: 425244
• 分子式: C25H27F3N2O3
• 平均质量: 460.4886896
• 单一同位素质量: 460.19737739
• SMILES: N1(C(=O)C(c2ccccc2)OC)[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: COC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C25H27F3N2O3/c1-33-22(17-6-3-2-4-7-17)24(32)30-14-5-8-19-16-29(15-13-21(19)30)23(31)18-9-11-20(12-10-18)25(26,27)28/h2-4,6-7,9-12,19,21-22H,5,8,13-16H2,1H3/t19-,21+,22?/m1/s1
• InChIKey: UUSKXCPGDLDYMB-DOYJUQJDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
• 别名: (4aR*,8aS*)-1-[methoxy(phenyl)acetyl]-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6154542
• LogD (pH = 7.4): 3.6154544
• Log P: 3.6154544
• 摩尔折射率: 118.7229 cm^3
• 极化性: 44.4909 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3