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

• ChemBase编号: 655905
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)[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)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H22FN3O3/c1-11-6-12(2-5-17(11)21)13-7-15-3-4-16(8-13)24(15)18(25)9-14-10-22-20(27)23-19(14)26/h2,5-6,10,13,15-16H,3-4,7-9H2,1H3,(H2,22,23,26,27)/t13-,15+,16-
• InChIKey: LKVWMNZHKVQLTQ-RBVVOMGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7576112
• LogD (pH = 7.4): 1.7553588
• Log P: 1.75764
• 摩尔折射率: 97.133 cm^3
• 极化性: 36.960808 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.85
• LOG S: -4.34
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 3