N-[(2-methylphenyl)methyl]-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide

• ChemBase编号: 864305
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)NCc1c(C)cccc1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)CC(=O)NCc1ccccc1C)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)14-25-16-22(12-21(25)27)8-10-24(11-9-22)15-20(26)23-13-19-7-5-4-6-18(19)3/h4-7,17H,8-16H2,1-3H3,(H,23,26)
• InChIKey: PENYMIAVANYLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• 别名: 2-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.46158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.010370675
• LogD (pH = 7.4): 1.6499257
• Log P: 2.0070586
• 摩尔折射率: 108.7507 cm^3
• 极化性: 42.199993 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.07
• LOG S: -4.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6