3-{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: 665741
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H28N4O3/c26-19-11-22-21(28)25(19)15-20(27)24-13-17-8-9-18(24)14-23(12-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,22,28)/t17-,18+/m0/s1
• InChIKey: RJVIWTKATZZSGC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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: 3-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{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: 12.199553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5301702
• LogD (pH = 7.4): -1.0528537
• Log P: 0.76675713
• 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: 1.57
• LOG S: -3.34
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6