4-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

• ChemBase编号: 4339
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(ccc(O[C@@H]2CO[C@@H]3[C@@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)cc1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N
• InChI: InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
• InChIKey: DKBAWRNTUZFJKV-XMTFNYHQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide
• IUPAC传统名: 4-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide
• 别名: 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

登记号

• PubChem SID: 46504675; 160967771
• PubChem CID: 5326927

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.727982
• LogD (pH = 7.4): -3.7043574
• Log P: 1.1026285
• 摩尔折射率: 123.2482 cm^3
• 极化性: 39.660225 Å^3
• 极化表面积: 136.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: -3.86
• 溶解度: 5.24e-02 g/l

详细说明

DrugBank - DB04793

Drug information: experimental