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

• ChemBase编号: 776453
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)OC2(CCN(Cc3cc(C(=O)Nc4nccc(c4)C)ccc3)CC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1cccc(c1)C(=O)Nc1nccc(c1)C
• InChI: InChI=1S/C21H24N4O3/c1-15-5-8-22-18(11-15)24-19(26)17-4-2-3-16(12-17)13-25-9-6-21(7-10-25)14-23-20(27)28-21/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3,(H,23,27)(H,22,24,26)
• InChIKey: MYFBMZAALVKXRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0174162
• LogD (pH = 7.4): 1.7521105
• Log P: 2.298293
• 摩尔折射率: 107.7018 cm^3
• 极化性: 40.510536 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4