4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(pyridin-3-yl)benzamide

• ChemBase编号: 560526
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(C(=O)Nc3cnccc3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-24-15-21(28-20(24)27)8-11-25(12-9-21)14-16-4-6-17(7-5-16)19(26)23-18-3-2-10-22-13-18/h2-7,10,13H,8-9,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: JYDSZZQRAZNOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-N-(pyridin-3-yl)benzamide
• 别名: 4-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• 极化性: 40.58514 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.654014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2565576
• LogD (pH = 7.4): 0.5448102
• Log P: 1.4140903
• 摩尔折射率: 107.2438 cm^3

Provided by Chembridge

• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.34