7-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 744321
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(n3nccc3)cc(cc1C)C)CCC2)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H26N4O2/c1-15-10-16(2)17(18(11-15)24-9-5-7-21-24)12-23-8-4-6-20(14-23)13-22(3)19(25)26-20/h5,7,9-11H,4,6,8,12-14H2,1-3H3
• InChIKey: MTSTVKCWNVOCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9799566
• LogD (pH = 7.4): 2.6692374
• Log P: 3.1099422
• 摩尔折射率: 102.0905 cm^3
• 极化性: 39.47339 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: 2.7
• LOG S: -3.08
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3