[(2S,6S)-4-(3,4-dimethoxybenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 332621
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(c(c1)OC)OC)cccc3
• InChI: InChI=1S/C21H23NO5/c1-25-18-8-7-14(9-19(18)26-2)20(24)22-10-16-15-5-3-4-6-17(15)27-13-21(16,11-22)12-23/h3-9,16,23H,10-13H2,1-2H3/t16-,21-/m1/s1
• InChIKey: DHOFIUDILRULAJ-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.402807
• LogD (pH = 7.4): 1.4028071
• Log P: 1.4028071
• 摩尔折射率: 100.5848 cm^3
• 极化性: 38.69513 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.2
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4