(4aR,8aR)-2-cyclopentanecarbonyl-7-{[5-(hydroxymethyl)furan-2-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 793381
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(cc1)CO)O
• Canonical SMILES: OCc1ccc(o1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C20H30N2O4/c23-14-18-6-5-17(26-18)13-21-9-7-20(25)8-10-22(12-16(20)11-21)19(24)15-3-1-2-4-15/h5-6,15-16,23,25H,1-4,7-14H2/t16-,20-/m1/s1
• InChIKey: MRYAIPGWJNOUIX-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.222619
• LogD (pH = 7.4): -0.46944338
• Log P: 0.1661022
• 摩尔折射率: 98.7788 cm^3
• 极化性: 38.462696 Å^3
• 极化表面积: 77.15 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: 0.08
• LOG S: -3.22
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4