2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 681993
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1c(nc[nH]1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2[nH]cnc2C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-26-15-22(13-19(21(26)27)18-7-5-4-6-8-18)9-11-25(12-10-22)14-20-17(2)23-16-24-20/h4-8,16,19H,3,9-15H2,1-2H3,(H,23,24)
• InChIKey: UOKGGJDBNQCHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(5-methyl-3H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99164504
• LogD (pH = 7.4): 0.8935175
• Log P: 1.7656854
• 摩尔折射率: 108.6047 cm^3
• 极化性: 41.878918 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: 2.19
• LOG S: -3.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4