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

• ChemBase编号: 384336
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2C[C@H](C)O[C@@H](C2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H32N2O5/c1-16-14-25(15-17(2)31-16)21(27)12-24(18-7-6-10-20(11-18)30-3)13-22(28)26(23(24)29)19-8-4-5-9-19/h6-7,10-11,16-17,19H,4-5,8-9,12-15H2,1-3H3/t16-,17+,24?
• InChIKey: KRVBIXCUYPTLDA-LDSCYUJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0394254
• LogD (pH = 7.4): 2.0394256
• Log P: 2.0394256
• 摩尔折射率: 115.0191 cm^3
• 极化性: 45.17419 Å^3
• 极化表面积: 76.15 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: 2.92
• LOG S: -4.61
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4