1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-chloro-6-fluorophenyl)ethan-1-one

• ChemBase编号: 433466
• 分子式: C23H24ClFN2O3S
• 平均质量: 462.9646632
• 单一同位素质量: 462.11801954
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)Cc4c(F)cccc4Cl)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1csc(c1)C(=O)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H24ClFN2O3S/c1-14(28)21-10-16(13-31-21)23(30)26-9-7-20-15(12-26)4-3-8-27(20)22(29)11-17-18(24)5-2-6-19(17)25/h2,5-6,10,13,15,20H,3-4,7-9,11-12H2,1H3/t15-,20+/m1/s1
• InChIKey: IHUFRRUXGNGSOW-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-chloro-6-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• 别名: 1-(4-{[(4aR*,8aS*)-1-[(2-chloro-6-fluorophenyl)acetyl]octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763549
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0269132
• LogD (pH = 7.4): 3.0269134
• Log P: 3.0269134
• 摩尔折射率: 118.9737 cm^3
• 极化性: 44.98459 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.98
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4