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

• ChemBase编号: 782563
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CNC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O2/c18-17(23)19-8-16(22)21-11-14-6-7-15(21)12-20(10-14)9-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H3,18,19,23)/t14-,15+/m0/s1
• InChIKey: KGHMUKIPFWRZGA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9408207
• LogD (pH = 7.4): -1.2516139
• Log P: 0.119913876
• 摩尔折射率: 88.2236 cm^3
• 极化性: 34.209858 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.02
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4