7-methyl-N-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 849052
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)NCc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N3O2/c1-14-5-3-6-15(11-14)12-19-17(23)21-10-8-18(13-21)7-4-9-20(2)16(18)22/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: JNKDRTCNYZWKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-methyl-N-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-methyl-N-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.4969976
• LogD (pH = 7.4): 1.4969978
• Log P: 1.4969978
• 摩尔折射率: 90.0994 cm^3
• 极化性: 34.444275 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.311644
• 质子受体: 2