N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5-(ethylsulfanyl)thiophene-2-carboxamide

• ChemBase编号: 506898
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2sc(cc2)SCC)C1)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C17H24N2O3S2/c1-3-23-16-7-6-14(24-16)17(21)18-13-9-19(15(20)10-22-2)8-12(13)11-4-5-11/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: GTKBMBAPKJVFFE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5-(ethylsulfanyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5-(ethylsulfanyl)thiophene-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-5-(ethylthio)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7744912
• LogD (pH = 7.4): 1.7744912
• Log P: 1.7744913
• 摩尔折射率: 96.7137 cm^3
• 极化性: 37.488728 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7