8-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 392452
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1n(ccn1)CC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCn1ccnc1CN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H30N6O/c1-3-26-10-8-22-19(26)14-25-9-4-6-21(15-25)7-5-20(28)27(16-21)13-18-12-23-17(2)11-24-18/h8,10-12H,3-7,9,13-16H2,1-2H3
• InChIKey: UFOYQOROUDXEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1-ethylimidazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.48
• 极化表面积: 67.15 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6761528
• LogD (pH = 7.4): -0.24699113
• Log P: -0.0077558425
• 摩尔折射率: 107.904 cm^3
• 极化性: 41.844112 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5