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

• ChemBase编号: 713270
• 分子式: C24H25F3N2O3
• 平均质量: 446.4621096
• 单一同位素质量: 446.18172733
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)[C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccc(c(c1F)F)F)COc1ccccc1
• InChI: InChI=1S/C24H25F3N2O3/c25-19-9-8-16(23(26)24(19)27)13-21(30)29-11-4-5-17-14-28(12-10-20(17)29)22(31)15-32-18-6-2-1-3-7-18/h1-3,6-9,17,20H,4-5,10-15H2/t17-,20+/m1/s1
• InChIKey: JMIASHLTGHPPFE-XLIONFOSSA-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]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• 别名: (4aR*,8aS*)-6-(phenoxyacetyl)-1-[(2,3,4-trifluorophenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.583088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9004726
• LogD (pH = 7.4): 2.9004729
• Log P: 2.9004729
• 摩尔折射率: 112.6006 cm^3
• 极化性: 42.76864 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: 2.98
• LOG S: -4.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5