1-(cyclohexylmethyl)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 333531
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccccc1)CC1CCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O4/c1-18-15-26(16-19(2)31-18)22(28)13-25(21-11-7-4-8-12-21)14-23(29)27(24(25)30)17-20-9-5-3-6-10-20/h4,7-8,11-12,18-20H,3,5-6,9-10,13-17H2,1-2H3/t18-,19+,25?
• InChIKey: SATFHHMHZFYXJY-OOEJVQDLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.60545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9566782
• LogD (pH = 7.4): 2.9566784
• Log P: 2.9566784
• 摩尔折射率: 117.8877 cm^3
• 极化性: 46.318287 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.0
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5