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

• ChemBase编号: 856305
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H25N3O4/c1-19(2)16-11-21(17(22)12-20-8-9-25-18(20)23)10-15(16)13-4-6-14(24-3)7-5-13/h4-7,15-16H,8-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: RGXQBLUTJYQGFX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.366127
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4722714
• LogD (pH = 7.4): -0.7215351
• Log P: 0.40552548
• 摩尔折射率: 93.1744 cm^3
• 极化性: 36.30877 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.37
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5