methyl (2S,4R)-4-(3-chloro-5-methoxybenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 562491
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(cc(c2)OC)Cl)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(Cl)cc(c1)OC
• InChI: InChI=1S/C15H19ClN2O4/c1-18-8-11(7-13(18)15(20)22-3)17-14(19)9-4-10(16)6-12(5-9)21-2/h4-6,11,13H,7-8H2,1-3H3,(H,17,19)/t11-,13+/m1/s1
• InChIKey: NRVGYNIOTFIPNK-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(3-chloro-5-methoxybenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(3-chloro-5-methoxybenzamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-[(3-chloro-5-methoxybenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.272752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85365164
• LogD (pH = 7.4): 1.2870227
• Log P: 1.2966156
• 摩尔折射率: 82.4858 cm^3
• 极化性: 32.085983 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5