(2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2,5-difluorophenyl)prop-2-en-1-one

• ChemBase编号: 782669
• 分子式: C23H28F2N2O3
• 平均质量: 418.4768264
• 单一同位素质量: 418.20679921
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]2[C@@H](N(C(=O)/C=C/c3c(ccc(c3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCOCC1)F
• InChI: InChI=1S/C23H28F2N2O3/c24-19-4-5-20(25)17(14-19)3-6-22(28)27-10-1-2-18-15-26(11-7-21(18)27)23(29)16-8-12-30-13-9-16/h3-6,14,16,18,21H,1-2,7-13,15H2/b6-3+/t18-,21+/m1/s1
• InChIKey: IMMIBHJUKFDWQX-GOPTZQITSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2,5-difluorophenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-3-(2,5-difluorophenyl)prop-2-en-1-one
• 别名: (4aR*,8aS*)-1-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-6-(tetrahydro-2H-pyran-4-ylcarbonyl)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): 2.1869626
• LogD (pH = 7.4): 2.1869652
• Log P: 2.1869652
• 摩尔折射率: 110.8671 cm^3
• 极化性: 41.78436 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -4.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3