(4aR,8aR)-2-cyclopentanecarbonyl-7-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 405145
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(Cc1n(cnc1)C(C)C)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cncn1C(C)C)O)C1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-16(2)25-15-22-11-19(25)14-23-9-7-21(27)8-10-24(13-18(21)12-23)20(26)17-5-3-4-6-17/h11,15-18,27H,3-10,12-14H2,1-2H3/t18-,21-/m1/s1
• InChIKey: LGSTYDNBDUMEFM-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(3-isopropylimidazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(1-isopropyl-1H-imidazol-5-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3610697
• LogD (pH = 7.4): 0.22048448
• Log P: 0.75179434
• 摩尔折射率: 106.5909 cm^3
• 极化性: 41.37793 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4