N,N-dimethyl-2-[(1S,5R)-3-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 416657
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(CC(C)C)cc1)CC(=O)N(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-16(2)11-17-5-7-18(8-6-17)12-24-13-19-9-10-20(14-24)25(22(19)27)15-21(26)23(3)4/h5-8,16,19-20H,9-15H2,1-4H3/t19-,20+/m0/s1
• InChIKey: BXYGJLMIEIHYLD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: 2-[(1S*,5R*)-3-(4-isobutylbenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0331639
• LogD (pH = 7.4): 1.7948859
• Log P: 2.480283
• 摩尔折射率: 108.6374 cm^3
• 极化性: 42.198578 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6