(2Z)-1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-fluoro-3-phenylprop-2-en-1-one

• ChemBase编号: 575569
• 分子式: C24H25FN2O3S
• 平均质量: 440.5303032
• 单一同位素质量: 440.15699189
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)/C(=C/c4ccccc4)/F)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: F/C(=C\c1ccccc1)/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C24H25FN2O3S/c1-16(28)22-13-19(15-31-22)23(29)26-11-9-21-18(14-26)8-5-10-27(21)24(30)20(25)12-17-6-3-2-4-7-17/h2-4,6-7,12-13,15,18,21H,5,8-11,14H2,1H3/b20-12-/t18-,21+/m1/s1
• InChIKey: LQRIBAROOHSNCO-KZWWPLQISA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-fluoro-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-fluoro-3-phenylprop-2-en-1-one
• 别名: 1-(4-{[(4aR*,8aS*)-1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]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): 2.732868
• LogD (pH = 7.4): 2.7328684
• Log P: 2.7328684
• 摩尔折射率: 119.8497 cm^3
• 极化性: 44.747093 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: 2.97
• LOG S: -5.07
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4