8-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 678442
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(CN2CCC3(CC(=O)NC3)CC2)ccc1)c1nccc(c1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cccn1c1nccc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-15-4-7-20-17(11-15)23-8-2-3-16(23)13-22-9-5-19(6-10-22)12-18(24)21-14-19/h2-4,7-8,11H,5-6,9-10,12-14H2,1H3,(H,21,24)
• InChIKey: ZIIKSSYOGBQJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.59395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0325373
• LogD (pH = 7.4): 0.725784
• Log P: 1.9026674
• 摩尔折射率: 105.0928 cm^3
• 极化性: 36.350906 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3