3-(2-methoxyphenyl)-1-(3-methoxypropyl)-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: 755706
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1[C@H](CC=C)CC=C[C@H]1C)c1ccccc1OC
• InChI: InChI=1S/C26H34N2O5/c1-5-10-20-12-8-11-19(2)28(20)24(30)18-26(21-13-6-7-14-22(21)33-4)17-23(29)27(25(26)31)15-9-16-32-3/h5-8,11,13-14,19-20H,1,9-10,12,15-18H2,2-4H3/t19-,20-,26?/m1/s1
• InChIKey: PFHFADBFICDFGL-FUHTXCSMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-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: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-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}-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522207
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2236629
• LogD (pH = 7.4): 2.2236636
• Log P: 2.2236636
• 摩尔折射率: 127.714 cm^3
• 极化性: 49.082848 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.21
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8