2-ethyl-9-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 841542
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1n(ccn1)CC)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nccn2CC)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-26-15-12-24-21(26)17-25-13-10-23(11-14-25)16-20(19-8-6-5-7-9-19)22(28)27(4-2)18-23/h5-9,12,15,20H,3-4,10-11,13-14,16-18H2,1-2H3
• InChIKey: CVIKFBNMEUBEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(1-ethylimidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.573326
• LogD (pH = 7.4): 2.0686052
• Log P: 2.3679645
• 摩尔折射率: 113.108 cm^3
• 极化性: 43.718185 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: 3.0
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5