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

• ChemBase编号: 610654
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(n3cncc3)cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2ccc(cc2)n2cncc2)CCC1=O)C
• InChI: InChI=1S/C23H33N5O/c1-25(2)15-16-27-18-23(8-7-22(27)29)9-12-26(13-10-23)17-20-3-5-21(6-4-20)28-14-11-24-19-28/h3-6,11,14,19H,7-10,12-13,15-18H2,1-2H3
• InChIKey: IGWHKMDBEPTUTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.009142
• LogD (pH = 7.4): -1.3154172
• Log P: 1.580995
• 摩尔折射率: 127.7303 cm^3
• 极化性: 46.012707 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.68
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6