2-(dimethyl-1,3-thiazol-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethan-1-one

• ChemBase编号: 614594
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: [C@@]12([C@H](CN(C(=O)Cc3sc(nc3C)C)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1sc(nc1C)C)cccc3
• InChI: InChI=1S/C19H22N2O3S/c1-12-17(25-13(2)20-12)7-18(23)21-8-15-14-5-3-4-6-16(14)24-11-19(15,9-21)10-22/h3-6,15,22H,7-11H2,1-2H3/t15-,19-/m1/s1
• InChIKey: KPAHTPWAFCECHO-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethanone
• 别名: [(3aS*,9bS*)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74210197
• LogD (pH = 7.4): 0.7439584
• Log P: 0.74398214
• 摩尔折射率: 95.7345 cm^3
• 极化性: 37.021023 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3