3-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 637498
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C29H33N3O4/c1-3-10-24-14-7-11-22(2)32(24)27(34)20-29(23-12-5-4-6-13-23)19-26(33)31(28(29)35)17-9-18-36-25-15-8-16-30-21-25/h3-8,11-13,15-16,21-22,24H,1,9-10,14,17-20H2,2H3/t22-,24-,29?/m1/s1
• InChIKey: OQPWVVRDLUICJO-WDRAIGEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.607086
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.784829
• LogD (pH = 7.4): 2.853715
• Log P: 2.8546875
• 摩尔折射率: 138.6026 cm^3
• 极化性: 53.39776 Å^3
• 极化表面积: 79.81 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: 4.12
• LOG S: -5.52
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10