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

• ChemBase编号: 404799
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: [C@@]12([C@H](CN(C(=O)Cc3nc(sc3)C)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1csc(n1)C)cccc3
• InChI: InChI=1S/C18H20N2O3S/c1-12-19-13(8-24-12)6-17(22)20-7-15-14-4-2-3-5-16(14)23-11-18(15,9-20)10-21/h2-5,8,15,21H,6-7,9-11H2,1H3/t15-,18-/m1/s1
• InChIKey: OVGKRGFRVWOXML-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: [(3aS*,9bS*)-2-[(2-methyl-1,3-thiazol-4-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): 0.86466557
• LogD (pH = 7.4): 0.8660058
• Log P: 0.8660229
• 摩尔折射率: 90.9869 cm^3
• 极化性: 35.26684 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: 1.59
• LOG S: -3.07
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3