6-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 577406
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2nc(C(=O)NC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-21-18(25)16-8-4-9-17(22-16)23-13-11-20(14-23)10-5-12-24(19(20)26)15-6-2-3-7-15/h4,8-9,15H,2-3,5-7,10-14H2,1H3,(H,21,25)
• InChIKey: FPRRRRUHWNTSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-methylpyridine-2-carboxamide
• 别名: 6-(7-cyclopentyl-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): 2.2244549
• LogD (pH = 7.4): 2.2248473
• Log P: 2.2248523
• 摩尔折射率: 101.2724 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.75
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3