2-[4-(1H-imidazol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 511457
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H22N4O2/c1-21-10-2-7-19(18(21)25)8-11-22(13-19)17(24)15-3-5-16(6-4-15)23-12-9-20-14-23/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
• InChIKey: WPEWKPXVFMXHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(imidazol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(1H-imidazol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5109734
• LogD (pH = 7.4): 0.95376295
• Log P: 0.9863118
• 摩尔折射率: 105.4911 cm^3
• 极化性: 36.57179 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -3.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2