N,N-dimethyl-2-[(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 357030
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)C)CC(=O)N(C)C
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3/c1-12-4-7-15(23-12)10-19-8-13-5-6-14(9-19)20(17(13)22)11-16(21)18(2)3/h4,7,13-14H,5-6,8-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BMRSWPMNIYLOPR-UONOGXRCSA-N

名称和登记号

名称

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

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): -1.9773142
• LogD (pH = 7.4): -0.3251234
• Log P: 0.050513126
• 摩尔折射率: 87.3862 cm^3
• 极化性: 33.566803 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.99
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4