methyl (2S,4S)-1-methyl-4-[4-methyl-3-(1H-pyrrol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 782574
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(n3cccc3)c(cc2)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-6-7-14(10-16(13)22-8-4-5-9-22)18(23)20-15-11-17(19(24)25-3)21(2)12-15/h4-10,15,17H,11-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: RSELSFUQYYLNHD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[4-methyl-3-(1H-pyrrol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[4-methyl-3-(pyrrol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.593577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.801281
• LogD (pH = 7.4): 2.312558
• Log P: 2.3251822
• 摩尔折射率: 106.0114 cm^3
• 极化性: 37.357124 Å^3
• 极化表面积: 63.57 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: 1
• Log P: 2.97
• LOG S: -4.22
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5