5-(ethylsulfanyl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]thiophene-2-carboxamide

• ChemBase编号: 535416
• 分子式: C17H24N2O2S2
• 平均质量: 352.51466
• 单一同位素质量: 352.12792002
• SMILES: c1(sc(cc1)SCC)C(=O)N[C@H]1C[C@@H](C(=O)N2CCCC2)CC1
• Canonical SMILES: CCSc1ccc(s1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O2S2/c1-2-22-15-8-7-14(23-15)16(20)18-13-6-5-12(11-13)17(21)19-9-3-4-10-19/h7-8,12-13H,2-6,9-11H2,1H3,(H,18,20)/t12-,13+/m0/s1
• InChIKey: OCIHZBVNHOWHEW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.025782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6313396
• LogD (pH = 7.4): 2.63134
• Log P: 2.63134
• 摩尔折射率: 95.4493 cm^3
• 极化性: 36.766678 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5