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

• ChemBase编号: 480437
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=O)N(CC(=O)N(Cc2c(n3nccc3)cccc2)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H25N5O3/c1-23(13-16-5-2-3-6-17(16)25-12-4-9-22-25)18(26)14-24-15-20(28-19(24)27)7-10-21-11-8-20/h2-6,9,12,21H,7-8,10-11,13-15H2,1H3
• InChIKey: KYJYLNGEXPHFHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.373657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8361642
• LogD (pH = 7.4): -1.8985218
• Log P: 0.36104134
• 摩尔折射率: 104.6344 cm^3
• 极化性: 40.847366 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5