1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 505160
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1[C@H](CC=C)CC=C[C@H]1C)c1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O5/c1-5-8-20-11-6-9-18(2)27(20)23(29)17-25(19-10-7-12-21(15-19)32-4)16-22(28)26(24(25)30)13-14-31-3/h5-7,9-10,12,15,18,20H,1,8,11,13-14,16-17H2,2-4H3/t18-,20-,25?/m1/s1
• InChIKey: UFZGQECWWGDJAA-DUTPZCPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.585161
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.163703
• LogD (pH = 7.4): 2.1637037
• Log P: 2.1637037
• 摩尔折射率: 122.8486 cm^3
• 极化性: 47.244064 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.71
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7