8-(4-fluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376704
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(=O)c2ccc(cc2)F)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C18H23FN2O3/c19-15-4-2-14(3-5-15)17(24)21-9-1-7-18(13-21)8-6-16(23)20(12-18)10-11-22/h2-5,22H,1,6-13H2
• InChIKey: DVPIXRSYTQIQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-fluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-fluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76428854
• LogD (pH = 7.4): 0.76428896
• Log P: 0.76428896
• 摩尔折射率: 88.4466 cm^3
• 极化性: 33.511013 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.36
• LOG S: -1.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3