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

• ChemBase编号: 830819
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1ncc[nH]1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ncc[nH]2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-25-16-21(14-18(20(25)26)17-6-4-3-5-7-17)8-12-24(13-9-21)15-19-22-10-11-23-19/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,23)
• InChIKey: VRQXFWLPMOCTSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22977082
• LogD (pH = 7.4): 1.577355
• Log P: 1.7874806
• 摩尔折射率: 103.4627 cm^3
• 极化性: 40.11311 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4