1-[(4aS,8aS)-7-benzyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 780532
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: [C@@H]12[C@@](CCN(C(=O)CCSC)C1)(CCN(C2)Cc1ccccc1)O
• Canonical SMILES: CSCCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ccccc1)O
• InChI: InChI=1S/C19H28N2O2S/c1-24-12-7-18(22)21-11-9-19(23)8-10-20(14-17(19)15-21)13-16-5-3-2-4-6-16/h2-6,17,23H,7-15H2,1H3/t17-,19-/m0/s1
• InChIKey: ASGDRJSWRCMUTR-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-benzyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-benzyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (4aS*,8aS*)-2-benzyl-7-[3-(methylthio)propanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6500506
• LogD (pH = 7.4): 0.06821716
• Log P: 1.3424139
• 摩尔折射率: 100.1745 cm^3
• 极化性: 39.223198 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5