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

• ChemBase编号: 782828
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)C2CCC2)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)C1CCC1
• InChI: InChI=1S/C20H32N4O2/c1-15(2)24-14-21-10-18(24)13-22-8-6-20(26)7-9-23(12-17(20)11-22)19(25)16-4-3-5-16/h10,14-17,26H,3-9,11-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: VWWPVENHPKAGJJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-isopropylimidazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-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): -1.8056378
• LogD (pH = 7.4): -0.22408417
• Log P: 0.30722567
• 摩尔折射率: 101.9899 cm^3
• 极化性: 39.538445 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: -0.01
• LOG S: -3.13
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4