2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 329302
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1sccc1S(=O)(=O)N)O
• InChI: InChI=1S/C15H22N2O5S2/c1-2-22-12-9-11(18)15(12)4-6-17(7-5-15)14(19)13-10(3-8-23-13)24(16,20)21/h3,8,11-12,18H,2,4-7,9H2,1H3,(H2,16,20,21)/t11-,12+/m1/s1
• InChIKey: LOPPMGCVVUKRBJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.9911585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32618034
• LogD (pH = 7.4): -0.33578146
• Log P: -0.32605618
• 摩尔折射率: 90.4293 cm^3
• 极化性: 35.577335 Å^3
• 极化表面积: 109.93 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: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.53
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4