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

• ChemBase编号: 502147
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H24N4O3/c24-17-8-20-19(26)23(17)13-18(25)22-11-15-6-7-16(12-22)21(10-15)9-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,20,26)/t15-,16-/m1/s1
• InChIKey: HNDGONBQVZBVJM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.219299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8864722
• LogD (pH = 7.4): -1.1456827
• Log P: 0.03352727
• 摩尔折射率: 96.1271 cm^3
• 极化性: 37.2577 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: 0.54
• LOG S: -2.26
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4