[(2S,6S)-11-methoxy-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: 821360
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc2c1CCCC2)ccc(c3)OC
• InChI: InChI=1S/C21H24N2O5/c1-26-13-6-7-14-16-9-23(10-21(16,11-24)12-27-18(14)8-13)20(25)19-15-4-2-3-5-17(15)28-22-19/h6-8,16,24H,2-5,9-12H2,1H3/t16-,21-/m1/s1
• InChIKey: MJUNASAEVKLLCK-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-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)-11-methoxy-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*)-7-methoxy-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.527222
• LogD (pH = 7.4): 1.527222
• Log P: 1.527222
• 摩尔折射率: 102.7053 cm^3
• 极化性: 38.703934 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.9
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 3