2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyridin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 737829
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1ccncc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c27-19-2-7-21(15-26(19)11-5-18-13-23-16-24-18)6-1-10-25(14-21)20(28)12-17-3-8-22-9-4-17/h3-4,8-9,13,16H,1-2,5-7,10-12,14-15H2,(H,23,24)
• InChIKey: GKDNNUSKALZYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyridin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyridin-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridin-4-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9036748
• LogD (pH = 7.4): -0.055020288
• Log P: -0.0013302803
• 摩尔折射率: 105.577 cm^3
• 极化性: 40.74562 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.07
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5