2-[(1S,5R)-6-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 860708
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2oc(cc2)CO)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4/c1-18(2)16(22)10-19-7-12-3-4-13(9-19)20(8-12)17(23)15-6-5-14(11-21)24-15/h5-6,12-13,21H,3-4,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: VYBPKIVUXJRBSM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[5-(hydroxymethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.640565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5233343
• LogD (pH = 7.4): -1.1360811
• Log P: -0.9802652
• 摩尔折射率: 89.5858 cm^3
• 极化性: 34.089363 Å^3
• 极化表面积: 77.23 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.34
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4