N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide

• ChemBase编号: 6042
• 分子式: C23H28ClN3O4S
• 平均质量: 478.00412
• 单一同位素质量: 477.14890507
• SMILES: CS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(ccc2)Cl)ccc1
• Canonical SMILES: N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(c1)S(=O)(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
• InChIKey: QRGBOABBMKYMLG-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide
• IUPAC传统名: N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide
• 别名: N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide

登记号

• PubChem SID: 160969467; 99444900
• PubChem CID: 42608447

理论计算性质

JChem

• Acid pKa: 14.032388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2941831
• LogD (pH = 7.4): 0.07217235
• Log P: 1.588803
• 摩尔折射率: 125.4399 cm^3
• 极化性: 49.21124 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.97
• LOG S: -4.66
• 溶解度: 1.05e-02 g/l

详细说明

DrugBank - DB08429

Drug information: experimental