2-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenoxy)acetamide

• ChemBase编号: 862503
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(CC2(CCC1)CCOCC2)Cc1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C18H26N2O3/c19-17(21)13-23-16-4-2-15(3-5-16)12-20-9-1-6-18(14-20)7-10-22-11-8-18/h2-5H,1,6-14H2,(H2,19,21)
• InChIKey: DVKWQEDNUWALDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenoxy)acetamide
• 别名: 2-[4-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.339138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0876644
• LogD (pH = 7.4): -0.59448266
• Log P: 1.1988355
• 摩尔折射率: 89.5317 cm^3
• 极化性: 35.069046 Å^3
• 极化表面积: 64.79 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: 1.22
• LOG S: -2.56
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5