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

• ChemBase编号: 649074
• 分子式: C24H34N2O3S
• 平均质量: 430.60336
• 单一同位素质量: 430.22901396
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)CCC4CCCCC4)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)CCC1CCCCC1
• InChI: InChI=1S/C24H34N2O3S/c1-17(27)22-14-20(16-30-22)24(29)25-13-11-21-19(15-25)8-5-12-26(21)23(28)10-9-18-6-3-2-4-7-18/h14,16,18-19,21H,2-13,15H2,1H3/t19-,21+/m1/s1
• InChIKey: BNIJOZZFNVDESI-CTNGQTDRSA-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]-3-cyclohexylpropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-3-cyclohexylpropan-1-one
• 别名: 1-(4-{[(4aR*,8aS*)-1-(3-cyclohexylpropanoyl)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): 3.1924973
• LogD (pH = 7.4): 3.1924992
• Log P: 3.1924994
• 摩尔折射率: 119.6089 cm^3
• 极化性: 45.92431 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5