N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(thiophen-2-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 741197
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCc1sccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCc1cccs1
• InChI: InChI=1S/C20H24N2O2S/c1-14-5-7-16(8-6-14)18-12-22(13-19(18)21-15(2)23)20(24)10-9-17-4-3-11-25-17/h3-8,11,18-19H,9-10,12-13H2,1-2H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: OVEGPAMTPRCHFN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(thiophen-2-yl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(thiophen-2-yl)propanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(2-thienyl)propanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.66826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7054672
• LogD (pH = 7.4): 2.7054672
• Log P: 2.7054672
• 摩尔折射率: 100.1389 cm^3
• 极化性: 38.598267 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: 3.17
• LOG S: -4.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5