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

• ChemBase编号: 583948
• 分子式: C24H25F3N2O3
• 平均质量: 446.4621096
• 单一同位素质量: 446.18172733
• SMILES: C(=O)(c1c(c(c(cc1)F)F)F)N1[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(c(c1F)F)F)CCOc1ccccc1
• InChI: InChI=1S/C24H25F3N2O3/c25-19-9-8-18(22(26)23(19)27)24(31)29-12-4-5-16-15-28(13-10-20(16)29)21(30)11-14-32-17-6-2-1-3-7-17/h1-3,6-9,16,20H,4-5,10-15H2/t16-,20+/m1/s1
• InChIKey: JXYGJKCHWZYWSM-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.567287 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.15732
• LogD (pH = 7.4): 3.1573203
• Log P: 3.1573203
• 摩尔折射率: 113.2486 cm^3

Provided by Chembridge

• 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: 3.35
• LOG S: -5.24