(4aR,8aR)-2-cyclopentanecarbonyl-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 547233
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c2n(nc1CN1C[C@H]3[C@](CCN(C(=O)C4CCCC4)C3)(CC1)O)cccn2
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nn2c(n1)nccc2)O)C1CCCC1
• InChI: InChI=1S/C20H28N6O2/c27-18(15-4-1-2-5-15)25-11-7-20(28)6-10-24(12-16(20)13-25)14-17-22-19-21-8-3-9-26(19)23-17/h3,8-9,15-16,28H,1-2,4-7,10-14H2/t16-,20-/m1/s1
• InChIKey: APOBOLZRTHGFBB-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04675971
• LogD (pH = 7.4): 0.63696957
• Log P: 0.65329915
• 摩尔折射率: 116.7521 cm^3
• 极化性: 40.33648 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.46
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3