3-(2-chlorophenyl)-1-cyclopentyl-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: 488947
• 分子式: C26H31ClN2O3
• 平均质量: 454.98894
• 单一同位素质量: 454.20232054
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C)c1c(Cl)cccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H31ClN2O3/c1-3-9-19-13-8-10-18(2)28(19)23(30)16-26(21-14-6-7-15-22(21)27)17-24(31)29(25(26)32)20-11-4-5-12-20/h3,6-8,10,14-15,18-20H,1,4-5,9,11-13,16-17H2,2H3/t18-,19-,26?/m1/s1
• InChIKey: OFXFZMOZBKNEKV-KWRYHXHMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-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-chlorophenyl)-1-cyclopentyl-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-chlorophenyl)-1-cyclopentyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530178
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3270965
• LogD (pH = 7.4): 4.327097
• Log P: 4.327097
• 摩尔折射率: 126.5599 cm^3
• 极化性: 48.849064 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -6.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6