3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile

• ChemBase编号: 2841
• 分子式: C32H30N4O6S
• 平均质量: 598.6688
• 单一同位素质量: 598.1886057
• SMILES: O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)S(=O)(=O)c1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)[C@H](N(C(=O)N1Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1
• InChIKey: UYUWNNRWESUYOB-FIRIVFDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile
• IUPAC传统名: 3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-ylsulfonyl]benzonitrile
• 别名: 3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile

登记号

• PubChem SID: 160966289; 46508567
• PubChem CID: 448667

理论计算性质

JChem

• Acid pKa: 9.1871395
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.5198507
• LogD (pH = 7.4): 4.5129194
• Log P: 4.5199394
• 摩尔折射率: 161.2852 cm^3
• 极化性: 62.560013 Å^3
• 极化表面积: 145.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.57
• LOG S: -4.63
• 溶解度: 1.41e-02 g/l

详细说明

DrugBank - DB03141

Drug information: experimental