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

• ChemBase编号: 337275
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)NCc2cc(ccc2)C)CC2(CC1)CCNCC2
• Canonical SMILES: Cc1cccc(c1)CNC(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C17H25N3O/c1-14-3-2-4-15(11-14)12-19-16(21)20-10-7-17(13-20)5-8-18-9-6-17/h2-4,11,18H,5-10,12-13H2,1H3,(H,19,21)
• InChIKey: KQSKJBBSMNULOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.50122
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.6660849
• LogD (pH = 7.4): -0.9786764
• Log P: 1.5539157
• 摩尔折射率: 85.1274 cm^3
• 极化性: 32.9208 Å^3
• 极化表面积: 44.37 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: 2.11
• LOG S: -3.1
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2