3-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 851622
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C20H24FN3O3/c1-12-8-13(2-5-17(12)21)14-9-15-3-4-16(10-14)24(15)19(26)11-23-18(25)6-7-22-20(23)27/h2,5,8,14-16H,3-4,6-7,9-11H2,1H3,(H,22,27)/t14-,15+,16-
• InChIKey: JARUBGDZWPZSPD-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.473514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5815053
• LogD (pH = 7.4): 1.581505
• Log P: 1.5815053
• 摩尔折射率: 97.267 cm^3
• 极化性: 37.209095 Å^3
• 极化表面积: 69.72 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: 1.04
• LOG S: -2.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3