3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 494957
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-19-17-28(18-20(2)34-19)23(30)14-26(21-8-4-3-5-9-21)15-24(31)29(25(26)32)12-7-13-33-22-10-6-11-27-16-22/h3-6,8-11,16,19-20H,7,12-15,17-18H2,1-2H3/t19-,20+,26?
• InChIKey: WVMDYAYXNRFLET-NJEHHLDASA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.258874
• LogD (pH = 7.4): 1.3277596
• Log P: 1.328732
• 摩尔折射率: 125.4034 cm^3
• 极化性: 49.070972 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.63
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8