methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yloxy)acetamido]pyrrolidine-2-carboxylate

• ChemBase编号: 665367
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)COc1cnccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)COc1cccnc1
• InChI: InChI=1S/C14H19N3O4/c1-17-8-10(6-12(17)14(19)20-2)16-13(18)9-21-11-4-3-5-15-7-11/h3-5,7,10,12H,6,8-9H2,1-2H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: SZBDFGOCVJLPHE-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yloxy)acetamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yloxy)acetamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(pyridin-3-yloxy)acetyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.78233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2786778
• LogD (pH = 7.4): -0.7176074
• Log P: -0.70470107
• 摩尔折射率: 74.3525 cm^3
• 极化性: 29.511349 Å^3
• 极化表面积: 80.76 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.69
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6