methyl 3-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 641408
• 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](NC(=O)C)C1)c1ccc(cc1)C)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-7-9-18(10-8-15)20-13-24(14-21(20)23-16(2)25)12-17-5-4-6-19(11-17)22(26)27-3/h4-11,20-21H,12-14H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: FVYLAVRMKRJMSR-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 3-{[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.391418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3381343
• LogD (pH = 7.4): 2.1117167
• Log P: 3.014733
• 摩尔折射率: 106.1388 cm^3
• 极化性: 40.99817 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: 3.09
• LOG S: -4.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6