9-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 626279
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C15H25N5O/c1-3-20-11-7-16-13(20)12-19-8-4-15(5-9-19)14(21)17-6-10-18(15)2/h7,11H,3-6,8-10,12H2,1-2H3,(H,17,21)
• InChIKey: WNAKDWFHKCLNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(1-ethylimidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.0615015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0765789
• LogD (pH = 7.4): -1.0425888
• Log P: -0.57203186
• 摩尔折射率: 82.8532 cm^3
• 极化性: 31.964966 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.4
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3