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

• ChemBase编号: 731064
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc([nH]c1)CCCC)CC2)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-3-4-10-22-25-16-20(26-22)17-28-13-11-24(12-14-28)15-21(23(29)27(2)18-24)19-8-6-5-7-9-19/h5-9,16,21H,3-4,10-15,17-18H2,1-2H3,(H,25,26)
• InChIKey: IIVAVEKIVZACPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0565088
• LogD (pH = 7.4): 2.6649213
• Log P: 3.151716
• 摩尔折射率: 117.1345 cm^3
• 极化性: 45.56464 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6