5-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 842734
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(C(=O)N(C)C)cc1)CC1CCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)20(25)18-9-8-17(26-18)13-22-11-15-6-7-16(12-22)23(19(15)24)10-14-4-3-5-14/h8-9,14-16H,3-7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KGDQWQBKCQBIOG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-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): -0.29548612
• LogD (pH = 7.4): 1.0411408
• Log P: 1.1756985
• 摩尔折射率: 99.8286 cm^3
• 极化性: 38.221943 Å^3
• 极化表面积: 57.0 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: 1.22
• LOG S: -2.86
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5