8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 699145
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2ccc(c(c2)F)O)CCC1=O
• InChI: InChI=1S/C19H25FN2O4/c20-15-10-14(2-3-16(15)24)11-18(26)21-7-1-5-19(12-21)6-4-17(25)22(13-19)8-9-23/h2-3,10,23-24H,1,4-9,11-13H2
• InChIKey: ASKKSTGPBGBWFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44035497
• LogD (pH = 7.4): 0.40043998
• Log P: 0.44088903
• 摩尔折射率: 94.4789 cm^3
• 极化性: 36.197056 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: 0.63
• LOG S: -1.81
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4