2-hydroxy-S-(4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)propane-1-sulfonamido

• ChemBase编号: 640518
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(NCC(O)C)c1ccc(C(=O)N2CC3(OCC2)CCCC3)cc1
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(cc1)C(=O)N1CCOC2(C1)CCCC2)O
• InChI: InChI=1S/C18H26N2O5S/c1-14(21)12-19-26(23,24)16-6-4-15(5-7-16)17(22)20-10-11-25-18(13-20)8-2-3-9-18/h4-7,14,19,21H,2-3,8-13H2,1H3
• InChIKey: OVHNFZZXXSWFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-S-(4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)propane-1-sulfonamido
• IUPAC传统名: 2-hydroxy-S-(4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)propane-1-sulfonamido
• 别名: N-(2-hydroxypropyl)-4-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.882543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8873722
• LogD (pH = 7.4): 0.8861239
• Log P: 0.8873882
• 摩尔折射率: 98.0728 cm^3
• 极化性: 38.617508 Å^3
• 极化表面积: 95.94 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: 0.33
• LOG S: -3.58
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4