N-[(3-methylphenyl)methyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 591911
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)NCc1cc(ccc1)C
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C19H27N3O2/c1-15-3-2-4-16(13-15)14-21-18(24)22-11-8-19(9-12-22)6-5-17(23)20-10-7-19/h2-4,13H,5-12,14H2,1H3,(H,20,23)(H,21,24)
• InChIKey: DBOGWBRWFNOZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-(3-methylbenzyl)-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.546225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4946171
• LogD (pH = 7.4): 1.4946173
• Log P: 1.4946173
• 摩尔折射率: 94.5069 cm^3
• 极化性: 36.284267 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: 1.08
• LOG S: -2.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2