1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 503306
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CSC)COc1c(C2)cccc1)CO
• Canonical SMILES: CSCC(=O)N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
• InChI: InChI=1S/C16H21NO3S/c1-21-9-15(19)17-7-13-8-20-14-5-3-2-4-12(14)6-16(13,10-17)11-18/h2-5,13,18H,6-11H2,1H3/t13-,16-/m0/s1
• InChIKey: YWVZXEQYFIGMCO-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-2-(methylsulfanyl)ethanone
• 别名: [(3aS*,10aS*)-2-[(methylthio)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8077678
• LogD (pH = 7.4): 0.8077678
• Log P: 0.8077678
• 摩尔折射率: 84.1243 cm^3
• 极化性: 32.858475 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3