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

• ChemBase编号: 756663
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CNC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c20-19(25)21-11-18(24)23-13-16-8-9-17(23)14-22(12-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H3,20,21,25)/t16-,17+/m0/s1
• InChIKey: JNEQPFRBPQYMPE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4437847
• LogD (pH = 7.4): -0.9664581
• Log P: 0.85314375
• 摩尔折射率: 97.5796 cm^3
• 极化性: 37.81602 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6