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

• ChemBase编号: 484436
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1ncc[nH]1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ncc[nH]1)O
• InChI: InChI=1S/C15H24N4O3/c1-22-11-14(20)19-7-3-15(21)2-6-18(8-12(15)9-19)10-13-16-4-5-17-13/h4-5,12,21H,2-3,6-11H2,1H3,(H,16,17)/t12-,15-/m1/s1
• InChIKey: IZZVZTAYYFSBTA-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.611173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1383674
• LogD (pH = 7.4): -2.0370507
• Log P: -1.9351544
• 摩尔折射率: 81.8285 cm^3
• 极化性: 31.872482 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.54
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4