N-(3,5-dimethylphenyl)-6-(1-methylazepane-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 480855
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)C1N(C)CCCCC1)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C1CC21CCN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C24H35N3O2/c1-17-13-18(2)15-19(14-17)25-22(28)20-16-24(20)8-11-27(12-9-24)23(29)21-7-5-4-6-10-26(21)3/h13-15,20-21H,4-12,16H2,1-3H3,(H,25,28)
• InChIKey: LHWJLXHSYMEQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-(1-methylazepane-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-(1-methylazepane-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[(1-methyl-2-azepanyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6361382
• LogD (pH = 7.4): 2.3945827
• Log P: 3.473049
• 摩尔折射率: 118.1397 cm^3
• 极化性: 45.06832 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3