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

• ChemBase编号: 835414
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(Cc1n(cnc1)CC(C)C)C2)O
• Canonical SMILES: CC(Cn1cncc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)C
• InChI: InChI=1S/C22H36N4O2/c1-17(2)12-26-16-23-11-20(26)15-24-9-7-22(28)8-10-25(14-19(22)13-24)21(27)18-5-3-4-6-18/h11,16-19,28H,3-10,12-15H2,1-2H3/t19-,22-/m1/s1
• InChIKey: MHPIUADSOVIBEN-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(1-isobutyl-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): -0.74651563
• LogD (pH = 7.4): 0.79005116
• Log P: 1.2227145
• 摩尔折射率: 111.1677 cm^3
• 极化性: 43.218166 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5