1-cyclopropyl-3-(4-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: 313868
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H30N2O4/c1-4-6-19-8-5-7-17(2)26(19)22(28)15-25(18-9-13-21(31-3)14-10-18)16-23(29)27(24(25)30)20-11-12-20/h4-5,7,9-10,13-14,17,19-20H,1,6,8,11-12,15-16H2,2-3H3/t17-,19-,25?/m1/s1
• InChIKey: DRTKWHLJQHDZHQ-ZLGCBRMASA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(4-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-cyclopropyl-3-(4-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-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.676243
• LogD (pH = 7.4): 2.6762438
• Log P: 2.6762438
• 摩尔折射率: 119.0163 cm^3
• 极化性: 45.81508 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: 2.88
• LOG S: -4.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6