1-[(4aR,8aR)-4a-hydroxy-7-[2-(methylsulfanyl)benzoyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 778851
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O)c1c(SC)cccc1
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccccc1SC)O
• InChI: InChI=1S/C19H26N2O4S/c1-25-13-17(22)20-9-7-19(24)8-10-21(12-14(19)11-20)18(23)15-5-3-4-6-16(15)26-2/h3-6,14,24H,7-13H2,1-2H3/t14-,19-/m0/s1
• InChIKey: NZSXRGUGEVWQBP-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(methylsulfanyl)benzoyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(methylsulfanyl)benzoyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[2-(methylthio)benzoyl]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): 0.094961755
• LogD (pH = 7.4): 0.09496186
• Log P: 0.094961904
• 摩尔折射率: 102.6347 cm^3
• 极化性: 39.401615 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4