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

• ChemBase编号: 522464
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)NCc1c(C)cccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H29N3O2/c1-3-23-15-20(12-19(23)25)8-10-22(11-9-20)14-18(24)21-13-17-7-5-4-6-16(17)2/h4-7H,3,8-15H2,1-2H3,(H,21,24)
• InChIKey: URYNACCBYVQWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-(2-ethyl-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): -0.8771241
• LogD (pH = 7.4): 0.7624305
• Log P: 1.1195633
• 摩尔折射率: 99.7551 cm^3
• 极化性: 38.51545 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5