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

• ChemBase编号: 327027
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@@H]([C@H](C1)O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN([C@H]1CN(C[C@@H]1O)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C18H25N3O5/c1-19(9-13-4-3-5-14(8-13)25-2)15-10-21(11-16(15)22)17(23)12-20-6-7-26-18(20)24/h3-5,8,15-16,22H,6-7,9-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: FJMCCKAMZPFVDA-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5140014
• LogD (pH = 7.4): -0.76950175
• Log P: -0.17342362
• 摩尔折射率: 94.3727 cm^3
• 极化性: 36.96053 Å^3
• 极化表面积: 82.55 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: -0.08
• LOG S: -3.09
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6