methyl (2S,4R)-1-methyl-4-[2-(methylamino)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 501764
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(NC)cccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1NC
• InChI: InChI=1S/C15H21N3O3/c1-16-12-7-5-4-6-11(12)14(19)17-10-8-13(15(20)21-3)18(2)9-10/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,19)/t10-,13+/m1/s1
• InChIKey: SNNKUIYOKYSJJK-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[2-(methylamino)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[2-(methylamino)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[2-(methylamino)benzoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.449086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47889498
• LogD (pH = 7.4): 0.9615892
• Log P: 0.9730203
• 摩尔折射率: 81.4116 cm^3
• 极化性: 30.615665 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5