5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 571806
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H20FN3O3/c1-10-6-11(2-5-16(10)20)12-7-13-3-4-14(8-12)23(13)18(25)15-9-21-19(26)22-17(15)24/h2,5-6,9,12-14H,3-4,7-8H2,1H3,(H2,21,22,24,26)/t12-,13+,14-
• InChIKey: YJRPTDYMHVUYFL-BTTYYORXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8248612
• LogD (pH = 7.4): 1.8136982
• Log P: 1.8250058
• 摩尔折射率: 92.5838 cm^3
• 极化性: 35.131607 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2