N-(2-ethoxyethyl)-3-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}benzamide

• ChemBase编号: 631179
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H](C1)CC2)O)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C18H26N2O5S/c1-2-25-9-8-19-18(22)13-4-3-5-16(10-13)26(23,24)20-11-14-6-7-15(12-20)17(14)21/h3-5,10,14-15,17,21H,2,6-9,11-12H2,1H3,(H,19,22)/t14-,15+,17+
• InChIKey: USMORNXXBPIOIC-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyethyl)-3-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}benzamide
• IUPAC传统名: N-(2-ethoxyethyl)-3-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-ylsulfonyl]benzamide
• 别名: N-(2-ethoxyethyl)-3-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.888749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2237582
• LogD (pH = 7.4): 0.2237582
• Log P: 0.22375832
• 摩尔折射率: 98.5314 cm^3
• 极化性: 38.61708 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.9
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6