methyl (2S,4R)-1-methyl-4-[3-(1,2-oxazolidin-2-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 774909
• 分子式: C13H23N3O4
• 平均质量: 285.33942
• 单一同位素质量: 285.16885623
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCN1OCCC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCN1CCCO1
• InChI: InChI=1S/C13H23N3O4/c1-15-9-10(8-11(15)13(18)19-2)14-12(17)4-6-16-5-3-7-20-16/h10-11H,3-9H2,1-2H3,(H,14,17)/t10-,11+/m1/s1
• InChIKey: BMBZFCYEXOXORS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[3-(1,2-oxazolidin-2-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[3-(1,2-oxazolidin-2-yl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-[(3-isoxazolidin-2-ylpropanoyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.516886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9762051
• LogD (pH = 7.4): -1.3900412
• Log P: -1.3739212
• 摩尔折射率: 72.5243 cm^3
• 极化性: 28.99988 Å^3
• 极化表面积: 71.11 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: 0.19
• LOG S: -2.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6