9-(2-fluoro-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 637995
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)c(cc(cc1)C)F
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2F)C)CCC1=O
• InChI: InChI=1S/C19H25FN2O3/c1-14-2-3-15(16(20)12-14)18(25)21-8-6-19(7-9-21)5-4-17(24)22(13-19)10-11-23/h2-3,12,23H,4-11,13H2,1H3
• InChIKey: TUQXFOPLTWRPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-fluoro-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-fluoro-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-fluoro-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1218027
• LogD (pH = 7.4): 1.1218029
• Log P: 1.1218029
• 摩尔折射率: 93.6418 cm^3
• 极化性: 35.269688 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: 0.1
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3