(2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide

• ChemBase编号: 5428
• 分子式: C18H15ClN4O3S
• 平均质量: 402.8547
• 单一同位素质量: 402.05533904
• SMILES: [C@@H]1(C=C2C=C(C(=O)N[C@H]3Cc4c(N(C3=O)CC(=O)N)cccc4)N=C2S1)Cl
• Canonical SMILES: NC(=O)CN1C(=O)[C@@H](NC(=O)C2=CC3=C[C@@H](SC3=N2)Cl)Cc2c1cccc2
• InChI: InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1
• InChIKey: ACSGSLPOHKRZCY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide
• IUPAC传统名: (2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide
• 别名: (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

登记号

• PubChem SID: 160968856; 99444264
• PubChem CID: 46937093

理论计算性质

JChem

• Acid pKa: 11.403108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.677733
• LogD (pH = 7.4): 0.67773306
• Log P: 0.67777175
• 摩尔折射率: 104.0011 cm^3
• 极化性: 39.10057 Å^3
• 极化表面积: 104.86 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: 0.82
• LOG S: -3.5
• 溶解度: 1.28e-01 g/l

详细说明

DrugBank - DB07793

Drug information: experimental