3-(4-methoxyphenyl)-1-methyl-3-{2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 522710
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C28H30N2O4/c1-4-9-22-12-8-13-24(20-10-6-5-7-11-20)30(22)26(32)19-28(18-25(31)29(2)27(28)33)21-14-16-23(34-3)17-15-21/h4-8,10-11,13-17,22,24H,1,9,12,18-19H2,2-3H3/t22-,24+,28?/m1/s1
• InChIKey: SRICLGFWBPJYOA-PNUNLRLTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-methyl-3-{2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-1-methyl-3-{2-oxo-2-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-{2-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637392
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5783439
• LogD (pH = 7.4): 3.5783443
• Log P: 3.5783443
• 摩尔折射率: 131.6691 cm^3
• 极化性: 50.606018 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.37
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6