8-[(2-chlorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 778722
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(Cl)cccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c22-19-5-2-1-4-17(19)13-25-10-3-8-21(14-25)9-6-20(27)26(15-21)11-7-18-12-23-16-24-18/h1-2,4-5,12,16H,3,6-11,13-15H2,(H,23,24)
• InChIKey: AWRBRRDISPQQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chlorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-chlorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-chlorobenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8822357
• LogD (pH = 7.4): 1.627605
• Log P: 2.483626
• 摩尔折射率: 108.1582 cm^3
• 极化性: 41.975964 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5