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

• ChemBase编号: 4336
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N=C(N)c1cccc(O[C@@H]2CO[C@@H]3[C@@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)c1
• Canonical SMILES: NC(=N)c1cccc(c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N
• InChI: InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
• InChIKey: IBIUTOFGXGGVKQ-XMTFNYHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide
• IUPAC传统名: 3-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide
• 别名: 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL; 2,5-bis-o-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol

登记号

• PubChem SID: 160967768; 46506329
• PubChem CID: 5326924

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.727786
• LogD (pH = 7.4): -3.6892262
• Log P: 1.1026285
• 摩尔折射率: 123.2482 cm^3
• 极化性: 39.660934 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: 0.31
• LOG S: -3.85
• 溶解度: 5.39e-02 g/l

详细说明

DrugBank - DB04790

Drug information: experimental