2-cyclopentyl-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683694
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)CCc1cnn(c1)C
• InChI: InChI=1S/C20H32N4O/c1-22-15-17(14-21-22)7-11-23-12-9-20(10-13-23)8-6-19(25)24(16-20)18-4-2-3-5-18/h14-15,18H,2-13,16H2,1H3
• InChIKey: VMQRIXCPTINBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[2-(1-methylpyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2933325
• LogD (pH = 7.4): 0.3317945
• Log P: 1.870409
• 摩尔折射率: 111.8344 cm^3
• 极化性: 38.831783 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4