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

• ChemBase编号: 511747
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: [C@]12(CN(Cc3cnc(c4sccc4)nc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H24N4OS/c23-13-18-5-2-6-19-16(18)4-7-22(12-18)11-14-9-20-17(21-10-14)15-3-1-8-24-15/h1,3,8-10,16,19,23H,2,4-7,11-13H2/t16-,18-/m1/s1
• InChIKey: ATDMNSYSOJZYOT-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.74
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.1098511
• LogD (pH = 7.4): -1.2582513
• Log P: 1.3038604
• 摩尔折射率: 107.1258 cm^3
• 极化性: 38.112793 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.023994
• 质子受体: 5