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

• ChemBase编号: 494723
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cn(nc1)CC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O/c1-2-26-15-18(12-23-26)13-24-9-7-21(8-10-24)11-20(27)25(16-21)14-17-3-5-19(22)6-4-17/h3-6,12,15H,2,7-11,13-14,16H2,1H3
• InChIKey: ANSYOQOLKWQAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(1-ethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(1-ethyl-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): -0.13961548
• LogD (pH = 7.4): 1.6342047
• Log P: 2.467803
• 摩尔折射率: 120.2312 cm^3
• 极化性: 41.88253 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5