N-[(3-methylphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 537013
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)NCc1cc(ccc1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-3-2-4-14(9-13)11-18-16(22)20-7-5-17(6-8-20)10-15(21)19-12-17/h2-4,9H,5-8,10-12H2,1H3,(H,18,22)(H,19,21)
• InChIKey: YIYHQTNIYHCOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(3-methylbenzyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.353601
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7613873
• LogD (pH = 7.4): 0.7613874
• Log P: 0.76138747
• 摩尔折射率: 85.1509 cm^3
• 极化性: 32.60498 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2