2-[(4-chlorophenyl)methyl]-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 543649
• 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(cnc1)CC)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCn1cncc1CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O/c1-2-25-16-23-12-19(25)14-24-9-7-21(8-10-24)11-20(27)26(15-21)13-17-3-5-18(22)6-4-17/h3-6,12,16H,2,7-11,13-15H2,1H3
• InChIKey: NLIBKIDMNFKRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(3-ethylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(1-ethyl-1H-imidazol-5-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): -0.27936044
• LogD (pH = 7.4): 1.3367954
• Log P: 2.0651503
• 摩尔折射率: 109.0568 cm^3
• 极化性: 41.889137 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: 2.07
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5