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

• ChemBase编号: 699263
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H27ClN4O/c1-16-18(13-24(2)23-16)14-25-9-7-21(8-10-25)11-20(27)26(15-21)12-17-3-5-19(22)6-4-17/h3-6,13H,7-12,14-15H2,1-2H3
• InChIKey: HRBPAMJEMHOWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.57943493
• LogD (pH = 7.4): 1.1815656
• Log P: 2.2423654
• 摩尔折射率: 120.0741 cm^3
• 极化性: 41.80305 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: 2.38
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4