2-benzyl-8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 518314
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C23H30N4O/c1-25(2)21-9-8-20(15-24-21)16-26-12-10-23(11-13-26)14-22(28)27(18-23)17-19-6-4-3-5-7-19/h3-9,15H,10-14,16-18H2,1-2H3
• InChIKey: HRFCHXHFUBRRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23971961
• LogD (pH = 7.4): 1.5461252
• Log P: 2.5639193
• 摩尔折射率: 114.3596 cm^3
• 极化性: 43.54393 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5