N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 633580
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1cc(sc1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O3S/c1-13(23)20-8-15(12-26-20)9-22-10-18(19(11-22)21-14(2)24)16-4-6-17(25-3)7-5-16/h4-8,12,18-19H,9-11H2,1-3H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: LSPJKTHZTXYQHV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-acetyl-3-thienyl)methyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.731283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12477205
• LogD (pH = 7.4): 1.6046146
• Log P: 1.8106924
• 摩尔折射率: 102.8282 cm^3
• 极化性: 39.741478 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6