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

• ChemBase编号: 781170
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: C12C(C(=O)N3Cc4c(C3)cccc4)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: O=C1N(CCOc2ccccc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H24N2O4/c28-23(27-14-17-6-4-5-7-18(17)15-27)21-20-10-11-25(31-20)16-26(24(29)22(21)25)12-13-30-19-8-2-1-3-9-19/h1-11,20-22H,12-16H2/t20-,21?,22?,25-/m0/s1
• InChIKey: YEHJOCUUCSFBFR-JDEYNBIPSA-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-phenoxyethyl)-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-phenoxyethyl)-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-phenoxyethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.353754
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9156885
• LogD (pH = 7.4): 1.9156885
• Log P: 1.9156885
• 摩尔折射率: 115.2865 cm^3
• 极化性: 44.49062 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5