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

• ChemBase编号: 511797
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C16H21N3O4/c1-22-12-4-2-11(3-5-12)13-8-19(9-14(13)17)15(20)10-18-6-7-23-16(18)21/h2-5,13-14H,6-10,17H2,1H3/t13-,14+/m1/s1
• InChIKey: HXONSTXSPYAMIP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.36628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.318323
• LogD (pH = 7.4): -2.0144196
• Log P: -0.41010284
• 摩尔折射率: 83.1051 cm^3
• 极化性: 32.640873 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.84
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4