6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 416851
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2nc(C(=O)NC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cccc(n1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N4O2/c1-21-18(25)16-7-3-8-17(22-16)24-12-10-20(14-24)9-4-11-23(19(20)26)13-15-5-2-6-15/h3,7-8,15H,2,4-6,9-14H2,1H3,(H,21,25)
• InChIKey: IUKZQBUSYIDFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methylpyridine-2-carboxamide
• 别名: 6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0948997
• LogD (pH = 7.4): 2.0952914
• Log P: 2.0952964
• 摩尔折射率: 101.4022 cm^3
• 极化性: 38.224304 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.72
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4