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

• ChemBase编号: 389878
• 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)Cc1cnccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-19-4-7-21(15-26(19)10-5-18-13-23-16-24-18)6-2-9-25(14-21)20(28)11-17-3-1-8-22-12-17/h1,3,8,12-13,16H,2,4-7,9-11,14-15H2,(H,23,24)
• InChIKey: ZGQNLBIBLNLWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-pyridinylacetyl)-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): -0.87138504
• LogD (pH = 7.4): -0.054483
• Log P: -0.0013302803
• 摩尔折射率: 105.577 cm^3
• 极化性: 40.745827 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