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

• ChemBase编号: 670936
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(cnc1)CC)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CCn1cncc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H31N5O/c1-2-26-18-23-15-20(26)16-25-13-9-22(10-14-25)8-6-21(28)27(17-22)12-7-19-5-3-4-11-24-19/h3-5,11,15,18H,2,6-10,12-14,16-17H2,1H3
• InChIKey: ZNAIQZKAJILMBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5153285
• LogD (pH = 7.4): 0.15771852
• Log P: 1.0064864
• 摩尔折射率: 110.8733 cm^3
• 极化性: 42.812542 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6