3-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 368528
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C14H19N3O4/c1-9-2-3-12(21-9)10-6-17(7-11(10)15)13(18)8-16-4-5-20-14(16)19/h2-3,10-11H,4-8,15H2,1H3/t10-,11-/m0/s1
• InChIKey: XSVWLQIHOSXDME-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.365524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.712995
• LogD (pH = 7.4): -2.242985
• Log P: -0.88745195
• 摩尔折射率: 73.9757 cm^3
• 极化性: 28.803623 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.71
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 3