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

• ChemBase编号: 713998
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)NCc1c(OC)cccc1)CC2)CC(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C22H33N3O3/c1-17(2)14-25-16-22(12-21(25)27)8-10-24(11-9-22)15-20(26)23-13-18-6-4-5-7-19(18)28-3/h4-7,17H,8-16H2,1-3H3,(H,23,26)
• InChIKey: WKXGKTCQTYCAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)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-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.211588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5568214
• LogD (pH = 7.4): 1.0360601
• Log P: 1.3359659
• 摩尔折射率: 110.1727 cm^3
• 极化性: 42.952736 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7