methyl (2S,4S)-4-[2-(4-methoxy-3-methylphenyl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 536464
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)Cc1cc(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C17H24N2O4/c1-11-7-12(5-6-15(11)22-3)8-16(20)18-13-9-14(17(21)23-4)19(2)10-13/h5-7,13-14H,8-10H2,1-4H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: QQZQSRXDUXPKPK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-(4-methoxy-3-methylphenyl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-(4-methoxy-3-methylphenyl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(4-methoxy-3-methylphenyl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.407458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5579686
• LogD (pH = 7.4): 1.1687354
• Log P: 1.1861577
• 摩尔折射率: 86.7736 cm^3
• 极化性: 33.970367 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6