2-[(1S,5R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 538183
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)C1CCCC1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C19H29N5O3/c1-22(2)17(25)12-24-15-8-7-14(19(24)26)9-23(10-15)11-16-20-18(27-21-16)13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KQNJGHFJPUPPNE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7566317
• LogD (pH = 7.4): 0.9307656
• Log P: 0.9335058
• 摩尔折射率: 101.0143 cm^3
• 极化性: 38.4846 Å^3
• 极化表面积: 82.78 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5