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

• ChemBase编号: 748841
• 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(Cc1n(ccn1)CC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O/c1-2-25-12-9-23-19(25)15-24-10-7-21(8-11-24)13-20(27)26(16-21)14-17-3-5-18(22)6-4-17/h3-6,9,12H,2,7-8,10-11,13-16H2,1H3
• InChIKey: ZHXUDQAGZBUDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(1-ethylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(1-ethyl-1H-imidazol-2-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): 0.5190813
• LogD (pH = 7.4): 1.9652468
• Log P: 2.2183156
• 摩尔折射率: 108.5063 cm^3
• 极化性: 41.889977 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: 2.86
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5