1-[(4aR,8aR)-4a-hydroxy-7-(5-propylthiophene-3-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 387768
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)COC)O)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)COC)O
• InChI: InChI=1S/C19H28N2O4S/c1-3-4-16-9-14(13-26-16)18(23)21-8-6-19(24)5-7-20(10-15(19)11-21)17(22)12-25-2/h9,13,15,24H,3-8,10-12H2,1-2H3/t15-,19-/m0/s1
• InChIKey: VRGKONICGLSRAB-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(5-propylthiophene-3-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(5-propylthiophene-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(5-propyl-3-thienyl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7821847
• LogD (pH = 7.4): 0.78218484
• Log P: 0.78218484
• 摩尔折射率: 101.1629 cm^3
• 极化性: 38.660686 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5