2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 692071
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26N4O/c1-16-4-2-5-17(12-16)13-24-10-3-6-20(19(24)25)7-11-23(15-20)14-18-21-8-9-22-18/h2,4-5,8-9,12H,3,6-7,10-11,13-15H2,1H3,(H,21,22)
• InChIKey: QVWBJVJHKXESGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1H-imidazol-2-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1H-imidazol-2-ylmethyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.6184845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14234388
• LogD (pH = 7.4): 1.4675033
• Log P: 2.0591426
• 摩尔折射率: 99.1492 cm^3
• 极化性: 38.191235 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: 1.92
• LOG S: -3.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4