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

• ChemBase编号: 534210
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)NCc1cccs1
• InChI: InChI=1S/C20H25N3O2S/c1-14-5-7-16(8-6-14)18-11-23(12-19(18)22-15(2)24)13-20(25)21-10-17-4-3-9-26-17/h3-9,18-19H,10-13H2,1-2H3,(H,21,25)(H,22,24)/t18-,19+/m0/s1
• InChIKey: SPAXYBVRKALQSX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.278133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65295094
• LogD (pH = 7.4): 1.7497021
• Log P: 1.8188543
• 摩尔折射率: 103.8069 cm^3
• 极化性: 40.125988 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6