(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

• ChemBase编号: 4679
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: O=C([C@@H]1O[C@H]2CN(C[C@@H]1O2)C(=O)NO)NCc1ccc(cc1)c1ccccc1
• Canonical SMILES: ONC(=O)N1C[C@@H]2O[C@H](C1)O[C@H]2C(=O)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
• InChIKey: PPLDARNGJSQINK-OKZBNKHCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
• IUPAC传统名: (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
• 别名: (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE

登记号

• PubChem SID: 99443497; 160968111
• PubChem CID: 11987860

理论计算性质

JChem

• Acid pKa: 10.042815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5073401
• LogD (pH = 7.4): 1.506378
• Log P: 1.5073524
• 摩尔折射率: 99.555 cm^3
• 极化性: 40.11271 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -2.92
• 溶解度: 4.58e-01 g/l

详细说明

DrugBank - DB07026

Drug information: experimental