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

• ChemBase编号: 760052
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nccn1C)CC1CC1
• InChI: InChI=1S/C17H26N4O/c1-19-10-7-18-15(19)12-20-9-6-17(13-20)5-2-8-21(16(17)22)11-14-3-4-14/h7,10,14H,2-6,8-9,11-13H2,1H3
• InChIKey: DZASYVNONRXKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): -1.5542709
• LogD (pH = 7.4): 0.11426432
• Log P: 0.8255014
• 摩尔折射率: 86.3341 cm^3
• 极化性: 33.391026 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: 0.67
• LOG S: -1.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4