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

• ChemBase编号: 771521
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: [C@]12([C@@H](CN(C(=O)CCSC)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: CSCCC(=O)N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
• InChI: InChI=1S/C17H23NO3S/c1-22-7-6-16(20)18-9-14-10-21-15-5-3-2-4-13(15)8-17(14,11-18)12-19/h2-5,14,19H,6-12H2,1H3/t14-,17-/m0/s1
• InChIKey: HCTNZJQOBYLCMS-YOEHRIQHSA-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]-3-(methylsulfanyl)propan-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]-3-(methylsulfanyl)propan-1-one
• 别名: [(3aS*,10aS*)-2-[3-(methylthio)propanoyl]-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: 15.044794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.252336
• LogD (pH = 7.4): 1.2523365
• Log P: 1.2523365
• 摩尔折射率: 88.7253 cm^3
• 极化性: 34.694477 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: 2.19
• LOG S: -3.41
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4