N-[1-(2,5-dimethylphenyl)ethyl]-2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 399626
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NC(c1c(ccc(c1)C)C)C)CC2)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C22H33N3O2/c1-16-5-6-17(2)19(13-16)18(3)23-20(26)14-25-11-9-22(10-12-25)8-7-21(27)24(4)15-22/h5-6,13,18H,7-12,14-15H2,1-4H3,(H,23,26)
• InChIKey: IEKZAUCPMPWYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.671675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0601302
• LogD (pH = 7.4): 1.6498997
• Log P: 2.1373205
• 摩尔折射率: 109.0675 cm^3
• 极化性: 42.121452 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4