2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(pyridin-4-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 415589
• 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)CCN(C(=O)Cc1ccncc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c27-19-1-5-21(15-26(19)10-4-18-14-23-16-24-18)6-11-25(12-7-21)20(28)13-17-2-8-22-9-3-17/h2-3,8-9,14,16H,1,4-7,10-13,15H2,(H,23,24)
• InChIKey: ODBDPUBREDHIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(pyridin-4-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(pyridin-4-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(pyridin-4-ylacetyl)-2,9-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): -1.0595821
• LogD (pH = 7.4): -0.21092774
• Log P: -0.15723774
• 摩尔折射率: 105.731 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: -0.04
• LOG S: -1.96
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5