[(4aS,8aR)-6-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 709551
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C16H21N3O4S2/c20-11-16-6-1-7-17-14(16)4-8-19(10-16)25(21,22)15-3-2-13(24-15)12-5-9-23-18-12/h2-3,5,9,14,17,20H,1,4,6-8,10-11H2/t14-,16-/m1/s1
• InChIKey: DAXYHRMBEKKIQB-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-{[5-(3-isoxazolyl)-2-thienyl]sulfonyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.48
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.52865
• LogD (pH = 7.4): -1.6301066
• Log P: 0.67309177
• 摩尔折射率: 93.8251 cm^3
• 极化性: 38.563644 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.021588
• 质子受体: 5