3-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 497198
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H23FN4O3/c20-15-4-1-13(2-5-15)8-22-9-14-3-6-16(11-22)23(10-14)18(26)12-24-17(25)7-21-19(24)27/h1-2,4-5,14,16H,3,6-12H2,(H,21,27)/t14-,16+/m0/s1
• InChIKey: KEQCNNPNOQEBBU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.2220545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2960355
• LogD (pH = 7.4): -0.5313155
• Log P: 0.17622921
• 摩尔折射率: 96.3435 cm^3
• 极化性: 36.980022 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4