[(4aS,8aR)-6-[4-(methylsulfanyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 668212
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C17H24N2O2S/c1-22-14-5-3-13(4-6-14)16(21)19-10-7-15-17(11-19,12-20)8-2-9-18-15/h3-6,15,18,20H,2,7-12H2,1H3/t15-,17-/m1/s1
• InChIKey: LRPZZJATKUMLGF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[4-(methylsulfanyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[4-(methylsulfanyl)benzoyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[4-(methylthio)benzoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9968303
• LogD (pH = 7.4): -1.1004548
• Log P: 1.2051533
• 摩尔折射率: 91.2485 cm^3
• 极化性: 35.305943 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3