8-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 863382
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-24(16-6-3-2-4-7-16)19-17(8-5-11-22-19)20(27)25-12-9-21(10-13-25)14-18(26)23-15-21/h5,8,11,16H,2-4,6-7,9-10,12-15H2,1H3,(H,23,26)
• InChIKey: FLTSIKIYBHSXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.838037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6284156
• LogD (pH = 7.4): 1.7694778
• Log P: 1.7716364
• 摩尔折射率: 106.1936 cm^3
• 极化性: 40.058163 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: 1.11
• LOG S: -2.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3