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

• ChemBase编号: 646979
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCOc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-8-10-18(11-9-16)20-14-24(15-21(20)23-17(2)25)22(26)12-13-27-19-6-4-3-5-7-19/h3-11,20-21H,12-15H2,1-2H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: BKVUNWIWMQONSO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(3-phenoxypropanoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(3-phenoxypropanoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(3-phenoxypropanoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.522198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2675936
• LogD (pH = 7.4): 2.2675936
• Log P: 2.2675936
• 摩尔折射率: 104.4336 cm^3
• 极化性: 40.624126 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6