2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 385428
• 分子式: C16H24N2O5S2
• 平均质量: 388.50216
• 单一同位素质量: 388.11266388
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CNS(=O)(=O)c1cccs1)O
• InChI: InChI=1S/C16H24N2O5S2/c1-2-23-13-10-12(19)16(13)5-7-18(8-6-16)14(20)11-17-25(21,22)15-4-3-9-24-15/h3-4,9,12-13,17,19H,2,5-8,10-11H2,1H3/t12-,13+/m1/s1
• InChIKey: KXBOEILDFMZWTQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24862918
• LogD (pH = 7.4): -0.2644156
• Log P: -0.24842317
• 摩尔折射率: 93.5302 cm^3
• 极化性: 37.595127 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.48
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5