[(2S,6S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 620098
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc2c1CCCC2)cccc3
• InChI: InChI=1S/C20H22N2O4/c23-11-20-10-22(9-15(20)13-5-1-3-7-16(13)25-12-20)19(24)18-14-6-2-4-8-17(14)26-21-18/h1,3,5,7,15,23H,2,4,6,8-12H2/t15-,20-/m1/s1
• InChIKey: TUVZRDVLXGVOGN-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-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-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6848933
• LogD (pH = 7.4): 1.6848933
• Log P: 1.6848933
• 摩尔折射率: 96.2421 cm^3
• 极化性: 36.16088 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2