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

• ChemBase编号: 498571
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(C(=O)NC)cc1)Cc1ncccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-21-19(25)18-8-7-17(27-18)13-23-10-14-5-6-16(12-23)24(20(14)26)11-15-4-2-3-9-22-15/h2-4,7-9,14,16H,5-6,10-13H2,1H3,(H,21,25)/t14-,16+/m0/s1
• InChIKey: LVWLGKIRHNIXMV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.046081
• LogD (pH = 7.4): 0.21072184
• Log P: 0.31514904
• 摩尔折射率: 100.3224 cm^3
• 极化性: 38.440918 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.62
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5