7-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 497015
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(n3nccc3)c(cc(c1)C)C)CC2)C
• Canonical SMILES: Cc1cc(CN2CCC3(C2)CN(C(=O)O3)C)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-14-9-15(2)17(23-7-4-6-20-23)16(10-14)11-22-8-5-19(13-22)12-21(3)18(24)25-19/h4,6-7,9-10H,5,8,11-13H2,1-3H3
• InChIKey: KABFASYTYBAMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48331815
• LogD (pH = 7.4): 1.1982147
• Log P: 2.5925796
• 摩尔折射率: 97.4459 cm^3
• 极化性: 37.62944 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3