methyl (2S,4R)-4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 594033
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C#CC(O)(C)C)ccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C19H24N2O4/c1-19(2,24)9-8-13-6-5-7-14(10-13)17(22)20-15-11-16(18(23)25-4)21(3)12-15/h5-7,10,15-16,24H,11-12H2,1-4H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: RNPMKYIDYZKEOZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.679864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7760358
• LogD (pH = 7.4): 1.2430547
• Log P: 1.2538881
• 摩尔折射率: 92.7226 cm^3
• 极化性: 36.350063 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.75
• LOG S: -2.35
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6