N-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N'-methylbutanediamide

• ChemBase编号: 5849
• 分子式: C23H31N3O6S
• 平均质量: 477.57374
• 单一同位素质量: 477.19335673
• SMILES: O=C(NC)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1occc1
• Canonical SMILES: CNC(=O)CCC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccco1)CC1CC1)O)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
• InChIKey: IKOPFHKAECNGQI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N'-methylbutanediamide
• IUPAC传统名: N-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N'-methylbutanediamide
• 别名: N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE

登记号

• PubChem SID: 99444694; 160969276
• PubChem CID: 15947913

理论计算性质

JChem

• Acid pKa: 14.059954
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7427677
• LogD (pH = 7.4): 0.7427679
• Log P: 0.742768
• 摩尔折射率: 121.7241 cm^3
• 极化性: 48.39969 Å^3
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.06
• LOG S: -3.64
• 溶解度: 1.08e-01 g/l

详细说明

DrugBank - DB08223

Drug information: experimental