2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 785850
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(C(=O)NC)cccn1)CC2)C1CCCC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-22-20(27)17-7-4-12-23-19(17)24-13-10-21(11-14-24)9-8-18(26)25(15-21)16-5-2-3-6-16/h4,7,12,16H,2-3,5-6,8-11,13-15H2,1H3,(H,22,27)
• InChIKey: HREPSSVNWAPQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-(2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.111799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6248039
• LogD (pH = 7.4): 1.769413
• Log P: 1.7716364
• 摩尔折射率: 106.1936 cm^3
• 极化性: 40.058403 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: 1.72
• LOG S: -3.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3