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

• ChemBase编号: 652999
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2c(C1)cccc2)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1N(C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1Cc2c(C1)cccc2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H26N2O3/c1-16(2)17-7-9-20(10-8-17)28-15-26-12-11-21(31-26)22(23(26)25(28)30)24(29)27-13-18-5-3-4-6-19(18)14-27/h3-12,16,21-23H,13-15H2,1-2H3/t21-,22?,23?,26-/m0/s1
• InChIKey: RCRCZZOJNWBBFE-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-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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-(4-isopropylphenyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.107539
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1746066
• LogD (pH = 7.4): 3.1746056
• Log P: 3.1746066
• 摩尔折射率: 118.7027 cm^3
• 极化性: 45.557705 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3