N-[(3S,4R)-4-(4-methylphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 860615
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-4-6-15(7-5-13)17-10-22(11-18(17)21-14(2)23)20(24)19-9-8-16(25-19)12-26-3/h4-9,17-18H,10-12H2,1-3H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: QFHLIWNTPDEOBT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-(4-methylphenyl)-1-{5-[(methylthio)methyl]-2-furoyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.08557
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.063221
• LogD (pH = 7.4): 2.063221
• Log P: 2.063221
• 摩尔折射率: 104.3605 cm^3
• 极化性: 39.669075 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5