8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 721627
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: n1(ncc(c1)CN1CCC2(CN(C(=O)C2)CC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H25ClN4O/c1-2-24-15-20(11-19(24)26)6-8-23(9-7-20)13-16-12-22-25(14-16)18-5-3-4-17(21)10-18/h3-5,10,12,14H,2,6-9,11,13,15H2,1H3
• InChIKey: SGONLXBXQHLOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23365305
• LogD (pH = 7.4): 1.5404845
• Log P: 2.4012885
• 摩尔折射率: 105.0769 cm^3
• 极化性: 40.799168 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: 2.75
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4