5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 585164
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)20(24)19-9-8-18(25-19)14-22-10-16-6-7-17(13-22)23(12-16)11-15-4-3-5-15/h8-9,15-17H,3-7,10-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: OQFDGMUZCXPFSG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8277247
• LogD (pH = 7.4): 0.3396784
• Log P: 1.8352344
• 摩尔折射率: 100.1554 cm^3
• 极化性: 38.518364 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.21
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5