[(2S,6S)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 692321
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C19H21NO4S/c1-25-9-13-6-7-17(24-13)18(22)20-8-15-14-4-2-3-5-16(14)23-12-19(15,10-20)11-21/h2-7,15,21H,8-12H2,1H3/t15-,19-/m1/s1
• InChIKey: GMROIBCQOIITMG-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-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-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-{5-[(methylthio)methyl]-2-furoyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4135188
• LogD (pH = 7.4): 1.4135188
• Log P: 1.4135188
• 摩尔折射率: 97.5763 cm^3
• 极化性: 37.27846 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4