4-(1H-imidazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 838029
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CCCn2cncc2)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CCCn1cncc1)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-25-17-21(20-6-3-2-4-7-20)16-23(18-25)9-13-27(14-10-23)22(28)8-5-12-26-15-11-24-19-26/h2-4,6-7,11,15,19,21H,5,8-10,12-14,16-18H2,1H3
• InChIKey: FGJXYOSQKYBWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-[4-(1H-imidazol-1-yl)butanoyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8233345
• LogD (pH = 7.4): 0.022270087
• Log P: 2.057739
• 摩尔折射率: 113.1673 cm^3
• 极化性: 43.72502 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: 2.66
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5