9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 565891
• 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)CCN(CCc1n(ccn1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)CCc2nccn2C)CCC1=O
• InChI: InChI=1S/C21H30N6O/c1-17-13-24-18(14-23-17)15-27-16-21(5-3-20(27)28)6-10-26(11-7-21)9-4-19-22-8-12-25(19)2/h8,12-14H,3-7,9-11,15-16H2,1-2H3
• InChIKey: OIGFABVZIPVQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylimidazol-2-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9400964
• LogD (pH = 7.4): -1.9087282
• Log P: -0.28345853
• 摩尔折射率: 108.0088 cm^3
• 极化性: 41.769043 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5