2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

• ChemBase编号: 4639
• 分子式: C16H13ClN2O2S
• 平均质量: 332.80462
• 单一同位素质量: 332.03862635
• SMILES: O[C@@H]1c2c(cccc2)C[C@H]1NC(=O)c1cc2c(sc(c2)Cl)[nH]1
• Canonical SMILES: Clc1cc2c(s1)[nH]c(c2)C(=O)N[C@@H]1Cc2c([C@H]1O)cccc2
• InChI: InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
• InChIKey: LRHOLHTVXXSIMG-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
• IUPAC传统名: 2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
• 别名: 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

登记号

• PubChem SID: 160968071; 99443457
• PubChem CID: 15991546

理论计算性质

JChem

• Acid pKa: 11.021412
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1659038
• LogD (pH = 7.4): 3.165814
• Log P: 3.1659052
• 摩尔折射率: 84.547 cm^3
• 极化性: 33.33335 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.95
• LOG S: -4.71
• 溶解度: 6.46e-03 g/l

详细说明

DrugBank - DB06986

Drug information: experimental