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

• ChemBase编号: 552646
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(C(=O)Nc3cn(nc3)C)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O3/c1-23-14-20(28-19(23)27)6-8-25(9-7-20)12-15-4-3-5-16(10-15)18(26)22-17-11-21-24(2)13-17/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H,22,26)
• InChIKey: GAJBZBYXEXEQRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1783667
• LogD (pH = 7.4): 0.5427659
• Log P: 1.0596228
• 摩尔折射率: 118.3041 cm^3
• 极化性: 40.07209 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.78
• LOG S: -2.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4