9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 705251
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)O)F)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C22H29FN2O4/c23-18-12-16(3-4-19(18)26)13-21(28)24-9-7-22(8-10-24)6-5-20(27)25(15-22)14-17-2-1-11-29-17/h3-4,12,17,26H,1-2,5-11,13-15H2
• InChIKey: AJVJBEHUSBNUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-fluoro-4-hydroxyphenyl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-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: 1
• LogD (pH = 5.5): 1.3931385
• LogD (pH = 7.4): 1.3532236
• Log P: 1.3936726
• 摩尔折射率: 106.5953 cm^3
• 极化性: 41.0422 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.14
• LOG S: -2.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4