8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 406967
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC3(OC(=O)NC3)CCC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-11-16(2)24(22-15)18-6-3-5-17(12-18)13-23-9-4-7-20(8-10-23)14-21-19(25)26-20/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,21,25)
• InChIKey: GKMJJDZHFXWDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.25683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0380418
• LogD (pH = 7.4): 0.45481968
• Log P: 2.2503145
• 摩尔折射率: 101.718 cm^3
• 极化性: 39.468353 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.97
• LOG S: -3.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3