9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 789561
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)C(c2ccc(cc2)F)O)CCC1=O
• InChI: InChI=1S/C19H25FN2O4/c20-15-3-1-14(2-4-15)17(25)18(26)21-9-7-19(8-10-21)6-5-16(24)22(13-19)11-12-23/h1-4,17,23,25H,5-13H2
• InChIKey: UWXLITPPRSZEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-fluorophenyl)(hydroxy)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.414251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12661178
• LogD (pH = 7.4): -0.12661578
• Log P: -0.12661158
• 摩尔折射率: 93.9902 cm^3
• 极化性: 36.207737 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.24
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4