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

• ChemBase编号: 538427
• 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/c4ccc(F)cc4)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/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)24(30)26-12-10-21-18(14-26)3-2-11-27(21)23(29)9-6-17-4-7-20(25)8-5-17/h4-9,13,15,18,21H,2-3,10-12,14H2,1H3/b9-6+/t18-,21+/m1/s1
• InChIKey: SGBXTHMNQDZZBE-DTTNNNINSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
• 别名: 1-(4-{[(4aR*,8aS*)-1-[(2E)-3-(4-fluorophenyl)-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): 2.9479594
• LogD (pH = 7.4): 2.9479609
• Log P: 2.9479609
• 摩尔折射率: 119.8632 cm^3
• 极化性: 44.712463 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: 2.86
• LOG S: -5.57
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4