(1R,7S)-6-(2,3-dihydro-1H-isoindole-2-carbonyl)-3-[2-(4-methylphenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 770857
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: C12C(C(=O)N3Cc4c(C3)cccc4)[C@H]3O[C@]1(CN(C2=O)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccc(cc1)C)O2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H26N2O3/c1-17-6-8-18(9-7-17)11-13-27-16-26-12-10-21(31-26)22(23(26)25(27)30)24(29)28-14-19-4-2-3-5-20(19)15-28/h2-10,12,21-23H,11,13-16H2,1H3/t21-,22?,23?,26-/m0/s1
• InChIKey: GUBQXANCJNDGSV-GYPQTMQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(2,3-dihydro-1H-isoindole-2-carbonyl)-3-[2-(4-methylphenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(1,3-dihydroisoindole-2-carbonyl)-3-[2-(4-methylphenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-[2-(4-methylphenyl)ethyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.365791
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7981946
• LogD (pH = 7.4): 2.7981946
• Log P: 2.7981946
• 摩尔折射率: 119.1431 cm^3
• 极化性: 45.571537 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4