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

• ChemBase编号: 349485
• 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)c2cc(c3ncc[nH]3)ccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O2/c1-22-10-3-6-19(18(22)25)7-11-23(13-19)17(24)15-5-2-4-14(12-15)16-20-8-9-21-16/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,20,21)
• InChIKey: GHOITMIESXJQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4651345
• LogD (pH = 7.4): 1.100944
• Log P: 1.1294475
• 摩尔折射率: 105.5991 cm^3
• 极化性: 36.56497 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2