7-(cyclopropylmethyl)-2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 730224
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2n(c(nc2)C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cnc(n1C)C)CC1CC1
• InChI: InChI=1S/C18H28N4O/c1-14-19-10-16(20(14)2)12-21-9-7-18(13-21)6-3-8-22(17(18)23)11-15-4-5-15/h10,15H,3-9,11-13H2,1-2H3
• InChIKey: KIJYZDXKTOAZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2,3-dimethylimidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1,2-dimethyl-1H-imidazol-5-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): -2.6268954
• LogD (pH = 7.4): -0.7017716
• Log P: 0.7954008
• 摩尔折射率: 91.3253 cm^3
• 极化性: 35.153503 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: 0.94
• LOG S: -2.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4