2-[(4-chlorophenyl)methyl]-8-(3-ethyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 785813
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3ccc(Cl)cc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O2/c1-2-17-11-18(24-23-17)20(28)25-9-7-21(8-10-25)12-19(27)26(14-21)13-15-3-5-16(22)6-4-15/h3-6,11H,2,7-10,12-14H2,1H3,(H,23,24)
• InChIKey: YESDWYJLKJDLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(3-ethyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(5-ethyl-2H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.784998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0956707
• LogD (pH = 7.4): 2.0940778
• Log P: 2.0958219
• 摩尔折射率: 109.6916 cm^3
• 极化性: 41.39005 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.54
• LOG S: -3.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4