1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 859995
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c26-19-14-24(21(28)22-19)15-20(27)25-12-17-8-9-18(25)13-23(11-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,22,26,28)/t17-,18+/m0/s1
• InChIKey: OGZFKKFHFKARTQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.764531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5299077
• LogD (pH = 7.4): -1.0546646
• Log P: 0.24901806
• 摩尔折射率: 105.4831 cm^3
• 极化性: 40.85871 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6