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

• ChemBase编号: 398395
• 分子式: C25H27F3N2O3
• 平均质量: 460.4886896
• 单一同位素质量: 460.19737739
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccc(c(c1F)F)F)CCOc1ccccc1
• InChI: InChI=1S/C25H27F3N2O3/c26-20-9-8-17(24(27)25(20)28)15-23(32)30-12-4-5-18-16-29(13-10-21(18)30)22(31)11-14-33-19-6-2-1-3-7-19/h1-3,6-9,18,21H,4-5,10-16H2/t18-,21+/m1/s1
• InChIKey: XKVZMIITBRMPPC-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-[(2,3,4-trifluorophenyl)acetyl]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): 3.1374853
• LogD (pH = 7.4): 3.1374855
• Log P: 3.1374855
• 摩尔折射率: 117.3 cm^3
• 极化性: 44.59437 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6