7-methyl-2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 654835
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCCn1ccnc1C
• InChI: InChI=1S/C17H26N4O2/c1-14-18-8-12-20(14)10-3-5-15(22)21-11-7-17(13-21)6-4-9-19(2)16(17)23/h8,12H,3-7,9-11,13H2,1-2H3
• InChIKey: ZJFWYFDTEVOKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[4-(2-methylimidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -1.2154175
• LogD (pH = 7.4): -0.44757447
• Log P: -0.2025076
• 摩尔折射率: 88.1177 cm^3
• 极化性: 33.825844 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4