2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-phenylacetamide

• ChemBase编号: 823813
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(CC(=O)Nc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Nc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-15-20(16(2)27-23-15)13-24-10-17-8-9-19(12-24)25(11-17)14-21(26)22-18-6-4-3-5-7-18/h3-7,17,19H,8-14H2,1-2H3,(H,22,26)/t17-,19+/m0/s1
• InChIKey: YFGZQDGLQMSNOG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-phenylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-phenylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.500672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9007834
• LogD (pH = 7.4): 0.8645375
• Log P: 1.9396104
• 摩尔折射率: 108.0173 cm^3
• 极化性: 40.635036 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5