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

• ChemBase编号: 322382
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(CCn1c(ncc1)CC)CC2)CCc1ncccc1
• Canonical SMILES: CCc1nccn1CCN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C23H33N5O/c1-2-21-25-12-16-27(21)18-17-26-14-9-23(10-15-26)8-6-22(29)28(19-23)13-7-20-5-3-4-11-24-20/h3-5,11-12,16H,2,6-10,13-15,17-19H2,1H3
• InChIKey: WNRVJBYCDYXKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-ethylimidazol-1-yl)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-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): -2.2890782
• LogD (pH = 7.4): -0.07437986
• Log P: 1.6305256
• 摩尔折射率: 114.7912 cm^3
• 极化性: 44.579895 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.24
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7