3-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 335027
• 分子式: C18H26N2O4S2
• 平均质量: 398.54004
• 单一同位素质量: 398.13339932
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H](C1)CC2)O)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C18H26N2O4S2/c1-25-9-3-8-19-18(22)13-4-2-5-16(10-13)26(23,24)20-11-14-6-7-15(12-20)17(14)21/h2,4-5,10,14-15,17,21H,3,6-9,11-12H2,1H3,(H,19,22)/t14-,15+,17+
• InChIKey: BHFGRNGXZPSHHH-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 3-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-ylsulfonyl]-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 3-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]sulfonyl}-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.914036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92216206
• LogD (pH = 7.4): 0.9221621
• Log P: 0.92216223
• 摩尔折射率: 104.5766 cm^3
• 极化性: 40.95569 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.51
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6