1-[(4aS,8aS)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 476986
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(s1)C(=O)C)O
• InChI: InChI=1S/C18H24N2O5S/c1-12(21)14-3-4-15(26-14)17(23)20-8-6-18(24)5-7-19(9-13(18)10-20)16(22)11-25-2/h3-4,13,24H,5-11H2,1-2H3/t13-,18-/m0/s1
• InChIKey: YGTZTKYZIJOIKL-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: 1-(5-{[(4aS*,8aS*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.210419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93028694
• LogD (pH = 7.4): -0.930287
• Log P: -0.93028694
• 摩尔折射率: 96.9526 cm^3
• 极化性: 37.039646 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.84
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4