[(2S,6S)-4-[2-(methylsulfanyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 442800
• 分子式: C20H21NO3S
• 平均质量: 355.45064
• 单一同位素质量: 355.12421454
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C20H21NO3S/c1-25-18-9-5-3-7-15(18)19(23)21-10-16-14-6-2-4-8-17(14)24-13-20(16,11-21)12-22/h2-9,16,22H,10-13H2,1H3/t16-,20-/m1/s1
• InChIKey: IPXUZYIPIAUAAT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-(methylsulfanyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[2-(methylsulfanyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[2-(methylthio)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3463666
• LogD (pH = 7.4): 2.346367
• Log P: 2.346367
• 摩尔折射率: 100.4173 cm^3
• 极化性: 38.527927 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: 2.39
• LOG S: -3.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3