8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 621933
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1cc(c(cc1)O)F)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C16H19FN2O4/c1-18-10-16(23-15(18)22)4-6-19(7-5-16)14(21)9-11-2-3-13(20)12(17)8-11/h2-3,8,20H,4-7,9-10H2,1H3
• InChIKey: XYMSOEACBMRSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-fluoro-4-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71524185
• LogD (pH = 7.4): 0.6753266
• Log P: 0.7157756
• 摩尔折射率: 80.445 cm^3
• 极化性: 30.788532 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2