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

• ChemBase编号: 783264
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3ccc(Cl)cc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H23ClN4O2/c1-14-10-17(23-22-14)19(27)24-8-6-20(7-9-24)11-18(26)25(13-20)12-15-2-4-16(21)5-3-15/h2-5,10H,6-9,11-13H2,1H3,(H,22,23)
• InChIKey: GGVSHDRQUHPHQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3951021
• LogD (pH = 7.4): 1.3937756
• Log P: 1.395286
• 摩尔折射率: 105.0647 cm^3
• 极化性: 39.555763 Å^3
• 极化表面积: 69.3 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: 1.01
• LOG S: -2.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3