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

• ChemBase编号: 376557
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1oc(nn1)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1nnc(o1)C)cccc3
• InChI: InChI=1S/C17H19N3O4S/c1-11-18-19-16(24-11)25-7-15(22)20-6-13-12-4-2-3-5-14(12)23-10-17(13,8-20)9-21/h2-5,13,21H,6-10H2,1H3/t13-,17-/m1/s1
• InChIKey: CNFUOTUWTNEKPJ-CXAGYDPISA-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-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: [(3aS*,9bS*)-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35581228
• LogD (pH = 7.4): -0.35581222
• Log P: -0.35581222
• 摩尔折射率: 94.2329 cm^3
• 极化性: 35.73989 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.6
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4