1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 382624
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)C(C)(C)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)C(C)(C)C)cccc3
• InChI: InChI=1S/C17H23NO3/c1-16(2,3)15(20)18-8-13-12-6-4-5-7-14(12)21-11-17(13,9-18)10-19/h4-7,13,19H,8-11H2,1-3H3/t13-,17-/m1/s1
• InChIKey: QZKUKMFMEIQKQP-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2,2-dimethylpropan-1-one
• 别名: [(3aS*,9bS*)-2-(2,2-dimethylpropanoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6635101
• LogD (pH = 7.4): 1.6635116
• Log P: 1.6635116
• 摩尔折射率: 80.6903 cm^3
• 极化性: 31.630836 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.23
• LOG S: -3.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2