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

• ChemBase编号: 485067
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1n(ccn1)C)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)CCc1nccn1C
• InChI: InChI=1S/C22H31N5O/c1-25-17-12-24-20(25)7-13-26-15-9-22(10-16-26)8-5-21(28)27(18-22)14-6-19-4-2-3-11-23-19/h2-4,11-12,17H,5-10,13-16,18H2,1H3
• InChIKey: VVLWNKCGVVREFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylimidazol-2-yl)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1-methyl-1H-imidazol-2-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): -2.6607392
• LogD (pH = 7.4): -0.5859976
• Log P: 1.0398564
• 摩尔折射率: 110.2736 cm^3
• 极化性: 42.737457 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: 1.18
• LOG S: -1.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6