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

• ChemBase编号: 698844
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-24-14-7-12-22(20(24)26)13-15-25(16-22)21(27)23-19-11-6-5-10-18(19)17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3,(H,23,27)
• InChIKey: YDTYYEUIEBVWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.778248
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.923897
• LogD (pH = 7.4): 2.9238954
• Log P: 2.9238973
• 摩尔折射率: 107.1402 cm^3
• 极化性: 41.7866 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2