8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 575570
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: n1(ncc(c1)CN1C(=O)CCC2(OCCC2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1cnn(c1)c1ccccc1F)CCCO2
• InChI: InChI=1S/C19H22FN3O2/c20-16-4-1-2-5-17(16)23-14-15(12-21-23)13-22-10-9-19(7-3-11-25-19)8-6-18(22)24/h1-2,4-5,12,14H,3,6-11,13H2
• InChIKey: JOCMFFDNMMHPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9993483
• LogD (pH = 7.4): 1.9993775
• Log P: 1.9993778
• 摩尔折射率: 93.355 cm^3
• 极化性: 35.934227 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3