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

• ChemBase编号: 518562
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: [C@@]12([C@H](CN(C(=O)Cc3ccc(SC)cc3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1ccc(cc1)SC)cccc3
• InChI: InChI=1S/C21H23NO3S/c1-26-16-8-6-15(7-9-16)10-20(24)22-11-18-17-4-2-3-5-19(17)25-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m1/s1
• InChIKey: LUKBYYUIPZWYOT-WIYYLYMNSA-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-[4-(methylsulfanyl)phenyl]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-[4-(methylsulfanyl)phenyl]ethanone
• 别名: [(3aS*,9bS*)-2-{[4-(methylthio)phenyl]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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3265321
• LogD (pH = 7.4): 2.3265321
• Log P: 2.3265321
• 摩尔折射率: 104.4687 cm^3
• 极化性: 40.5798 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4