[(4aS,8aR)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 844464
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: [C@]12(CN(Cc3nc(oc3)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C14H23N3O2/c1-11-16-12(8-19-11)7-17-6-3-13-14(9-17,10-18)4-2-5-15-13/h8,13,15,18H,2-7,9-10H2,1H3/t13-,14-/m1/s1
• InChIKey: KVEUUBJSMHDSFL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.212025
• LogD (pH = 7.4): -3.1190302
• Log P: -0.63323146
• 摩尔折射率: 72.7884 cm^3
• 极化性: 28.70671 Å^3
• 极化表面积: 61.53 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: 0.33
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 3