5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 639687
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H23FN4O3/c1-23-12-17(18(26)22-20(23)28)19(27)25-10-14-4-7-16(25)11-24(9-14)8-13-2-5-15(21)6-3-13/h2-3,5-6,12,14,16H,4,7-11H2,1H3,(H,22,26,28)/t14-,16+/m0/s1
• InChIKey: WQQNYKLHPCHDSU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.025692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6329124
• LogD (pH = 7.4): 0.12478198
• Log P: 0.52557474
• 摩尔折射率: 101.2564 cm^3
• 极化性: 38.560974 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.45
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3