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

• ChemBase编号: 651572
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cn(nc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C21H32N4O2/c1-23-15-17(14-22-23)6-7-19(26)24-12-10-21(11-13-24)9-8-20(27)25(16-21)18-4-2-3-5-18/h14-15,18H,2-13,16H2,1H3
• InChIKey: KHZGTZLQDVSQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[3-(1-methylpyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 1.3629735
• LogD (pH = 7.4): 1.3630762
• Log P: 1.3630775
• 摩尔折射率: 116.0609 cm^3
• 极化性: 40.442417 Å^3
• 极化表面积: 58.44 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: 1.59
• LOG S: -3.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4