1-[(4aR,8aS)-1-[2-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 629949
• 分子式: C25H27F3N2O3
• 平均质量: 460.4886896
• 单一同位素质量: 460.19737739
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1C(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C25H27F3N2O3/c26-25(27,28)21-11-5-4-10-20(21)24(32)30-14-6-7-18-17-29(15-12-22(18)30)23(31)13-16-33-19-8-2-1-3-9-19/h1-5,8-11,18,22H,6-7,12-17H2/t18-,22+/m1/s1
• InChIKey: ODYBJOSXWXRFPD-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-[2-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

Provided by Chembridge

• LOG S: -5.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.97

JChem

• 摩尔折射率: 118.5731 cm^3
• 极化性: 44.48388 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6070626
• LogD (pH = 7.4): 3.6070628
• Log P: 3.6070628