1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 341655
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1nc(c[nH]1)C)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1[nH]cc(n1)C)O
• InChI: InChI=1S/C15H24N4O2/c1-11-7-16-14(17-11)10-18-5-3-15(21)4-6-19(12(2)20)9-13(15)8-18/h7,13,21H,3-6,8-10H2,1-2H3,(H,16,17)/t13-,15-/m1/s1
• InChIKey: POASBTFMSJWQGJ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-1H-imidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[(4-methyl-1H-imidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 13.858671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.994738
• LogD (pH = 7.4): -1.7451578
• Log P: -1.6296628
• 摩尔折射率: 79.9666 cm^3
• 极化性: 31.078497 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.95
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2