9-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 539619
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H27N5O2/c1-3-14-18-8-13-21(14)9-4-15(23)22-10-5-17(6-11-22)16(24)19-7-12-20(17)2/h8,13H,3-7,9-12H2,1-2H3,(H,19,24)
• InChIKey: UYDRQUYCQDOTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[3-(2-ethylimidazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.0809355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.032527
• LogD (pH = 7.4): -1.0496175
• Log P: -0.7643969
• 摩尔折射率: 91.7021 cm^3
• 极化性: 35.35459 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.69
• LOG S: -2.35
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4