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

• ChemBase编号: 544051
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2c(cncc2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1ccncc1C
• InChI: InChI=1S/C20H27N5O/c1-16-11-21-8-4-18(16)24-9-2-6-20(13-24)7-3-19(26)25(14-20)10-5-17-12-22-15-23-17/h4,8,11-12,15H,2-3,5-7,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: RWFJKQQSSOCNGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4315217
• LogD (pH = 7.4): 0.36486977
• Log P: 1.3419771
• 摩尔折射率: 102.1236 cm^3
• 极化性: 38.74666 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.99
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4