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

• ChemBase编号: 371315
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc(n1)C)cccc3
• InChI: InChI=1S/C19H20N2O3/c1-13-5-4-7-16(20-13)18(23)21-9-15-14-6-2-3-8-17(14)24-12-19(15,10-21)11-22/h2-8,15,22H,9-12H2,1H3/t15-,19-/m1/s1
• InChIKey: KJOGYZCYOXDTDN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(6-methylpyridine-2-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-(6-methylpyridine-2-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-[(6-methylpyridin-2-yl)carbonyl]-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): 1.0176103
• LogD (pH = 7.4): 1.0176966
• Log P: 1.0176977
• 摩尔折射率: 89.721 cm^3
• 极化性: 34.519104 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.66
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2