2-[(1-benzyl-1H-imidazol-5-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 795249
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)Cc1n(cnc1)Cc1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CN(C(=O)C2)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-22-9-7-20(8-10-22)11-19(25)23(15-20)14-18-12-21-16-24(18)13-17-5-3-2-4-6-17/h2-6,12,16H,7-11,13-15H2,1H3
• InChIKey: YEUJNVAATYQIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-benzyl-1H-imidazol-5-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-benzylimidazol-4-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(1-benzyl-1H-imidazol-5-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5129647
• LogD (pH = 7.4): -0.4408098
• Log P: 1.1042975
• 摩尔折射率: 99.5034 cm^3
• 极化性: 38.18873 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4