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

• ChemBase编号: 537851
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-4-11-22-20(26)24-13-10-21(16-24)9-6-12-23(19(21)25)15-18-8-5-7-17(2)14-18/h5,7-8,14H,3-4,6,9-13,15-16H2,1-2H3,(H,22,26)
• InChIKey: GGTANDNJTXUNQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8208964
• LogD (pH = 7.4): 2.8208969
• Log P: 2.8208969
• 摩尔折射率: 103.973 cm^3
• 极化性: 39.96597 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3