N-{3-oxo-3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}acetamide

• ChemBase编号: 470983
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCNC(=O)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CC(=O)NCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-17(25)22-12-11-21(26)24-15-19-9-10-20(24)16-23(14-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-16H2,1H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: LLXSKBZKTCCIIK-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.936375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8829949
• LogD (pH = 7.4): -0.4214799
• Log P: 1.423702
• 摩尔折射率: 103.6023 cm^3
• 极化性: 40.36114 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7