N-[2-(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenoxy)ethyl]acetamide

• ChemBase编号: 664740
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)c1ccc(cc1)OCCNC(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)OCCNC(=O)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H28N2O4/c1-16(23)21-10-15-26-18-4-2-17(3-5-18)19(24)22-11-6-20(7-12-22)8-13-25-14-9-20/h2-5H,6-15H2,1H3,(H,21,23)
• InChIKey: MIXHTTOXWIOISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenoxy)ethyl]acetamide
• IUPAC传统名: N-[2-(4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenoxy)ethyl]acetamide
• 别名: N-{2-[4-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)phenoxy]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.987086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7503456
• LogD (pH = 7.4): 0.75034577
• Log P: 0.75034577
• 摩尔折射率: 99.5016 cm^3
• 极化性: 38.239094 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5