3-(1H-imidazol-2-ylmethyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 728367
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1ncc[nH]1)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)Cc1[nH]ccn1
• InChI: InChI=1S/C15H24N4O/c1-18-9-4-15(3-2-14(18)20)5-10-19(11-6-15)12-13-16-7-8-17-13/h7-8H,2-6,9-12H2,1H3,(H,16,17)
• InChIKey: JMHIAMARQLCEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-ylmethyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(1H-imidazol-2-ylmethyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(1H-imidazol-2-ylmethyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.618497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3661716
• LogD (pH = 7.4): -0.5830619
• Log P: 0.04254356
• 摩尔折射率: 78.7996 cm^3
• 极化性: 30.517462 Å^3
• 极化表面积: 52.23 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: 0.3
• LOG S: -2.78
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2