N,N-dimethyl-2-[(1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 854033
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)noc(c1)C(C)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)16-7-15(19-25-16)18(24)22-9-13-5-6-14(22)10-21(8-13)11-17(23)20(3)4/h7,12-14H,5-6,8-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: RLARYXMQGSCFLD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(5-isopropyl-3-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9385289
• LogD (pH = 7.4): 0.475596
• Log P: 0.6442891
• 摩尔折射率: 95.7168 cm^3
• 极化性: 36.180527 Å^3
• 极化表面积: 69.89 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.79
• 极化表面积: 69.89 Å^2