[(4aS,8aR)-6-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 725056
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: [C@]12(CN(Cc3cnc(nc3)SCCC)CC[C@H]1NCCC2)CO
• Canonical SMILES: CCCSc1ncc(cn1)CN1CC[C@@H]2[C@](C1)(CO)CCCN2
• InChI: InChI=1S/C17H28N4OS/c1-2-8-23-16-19-9-14(10-20-16)11-21-7-4-15-17(12-21,13-22)5-3-6-18-15/h9-10,15,18,22H,2-8,11-13H2,1H3/t15-,17-/m1/s1
• InChIKey: UUNNIQSTROHFTF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-{[2-(propylthio)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2926292
• LogD (pH = 7.4): -1.1098219
• Log P: 1.3793857
• 摩尔折射率: 96.8515 cm^3
• 极化性: 37.766697 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.82
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6