N-[2-(4-chlorophenyl)ethyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 519613
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCCc1ccc(Cl)cc1)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-21-13-18(25-17(21)24)7-10-22(11-8-18)12-16(23)20-9-6-14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3,(H,20,23)
• InChIKey: UMKJSWSEBDQZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.803395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33256304
• LogD (pH = 7.4): 1.131232
• Log P: 1.3273005
• 摩尔折射率: 96.2305 cm^3
• 极化性: 37.50723 Å^3
• 极化表面积: 61.88 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: 2.71
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5