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

• ChemBase编号: 665275
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nccn1C)CC1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-22-13-10-21-18(22)15-23-12-9-20(16-23)8-5-11-24(19(20)25)14-17-6-3-2-4-7-17/h10,13,17H,2-9,11-12,14-16H2,1H3
• InChIKey: AEJWEMVNKHPZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(1-methyl-1H-imidazol-2-yl)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): -0.22056489
• LogD (pH = 7.4): 1.4479703
• Log P: 2.1592073
• 摩尔折射率: 100.1371 cm^3
• 极化性: 38.91421 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4