8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 413081
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H23FN4O2/c1-23-13-19(26-18(23)25)7-2-9-24(10-8-19)12-15-11-21-22-17(15)14-3-5-16(20)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,21,22)
• InChIKey: GKJGYLBFWVDIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 14.5013895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6373139
• LogD (pH = 7.4): 0.97920793
• Log P: 2.5372024
• 摩尔折射率: 97.1798 cm^3
• 极化性: 38.120174 Å^3
• 极化表面积: 61.46 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: 2.03
• LOG S: -2.54
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3