N-[2-(3-chlorophenyl)ethyl]-2-({1-oxaspiro[4.4]nonan-3-yl}amino)acetamide

• ChemBase编号: 498581
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: O1C2(CC(NCC(=O)NCCc3cc(Cl)ccc3)C1)CCCC2
• Canonical SMILES: O=C(CNC1COC2(C1)CCCC2)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O2/c19-15-5-3-4-14(10-15)6-9-20-17(22)12-21-16-11-18(23-13-16)7-1-2-8-18/h3-5,10,16,21H,1-2,6-9,11-13H2,(H,20,22)
• InChIKey: NPMQRERTNULABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-({1-oxaspiro[4.4]nonan-3-yl}amino)acetamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-{1-oxaspiro[4.4]nonan-3-ylamino}acetamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-(1-oxaspiro[4.4]non-3-ylamino)acetamide

理论计算性质

JChem

• Acid pKa: 14.949964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16864279
• LogD (pH = 7.4): 1.5484016
• Log P: 2.4987142
• 摩尔折射率: 91.5822 cm^3
• 极化性: 36.261505 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.17
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6