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

• ChemBase编号: 360745
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2c(C1)cccc2)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O3/c27-22(25-13-16-7-5-6-8-17(16)14-25)20-19-11-12-24(29-19)15-26(23(28)21(20)24)18-9-3-1-2-4-10-18/h5-8,11-12,18-21H,1-4,9-10,13-15H2/t19-,20?,21?,24-/m0/s1
• InChIKey: QIVXICRRHSZSBS-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.34704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5154781
• LogD (pH = 7.4): 2.5154781
• Log P: 2.5154781
• 摩尔折射率: 110.3495 cm^3
• 极化性: 42.69527 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2