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

• ChemBase编号: 538362
• 分子式: C25H27F3N2O3
• 平均质量: 460.4886896
• 单一同位素质量: 460.19737739
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H27F3N2O3/c1-3-6-19-10-4-7-16(2)29(19)21(31)14-24(15-22(32)30(23(24)33)20-11-12-20)17-8-5-9-18(13-17)25(26,27)28/h3-5,7-9,13,16,19-20H,1,6,10-12,14-15H2,2H3/t16-,19-,24?/m1/s1
• InChIKey: FFYZNPKOOGHJHC-CDCMMKFZSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.711763
• LogD (pH = 7.4): 3.7117636
• Log P: 3.7117636
• 摩尔折射率: 118.5268 cm^3
• 极化性: 44.345642 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -6.63
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6