(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 841535
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C20H23N3O3/c1-13-9-18(14(2)26-13)20(25)23-11-15-3-4-17(23)12-22(10-15)19(24)16-5-7-21-8-6-16/h5-9,15,17H,3-4,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: OFDPBPAWCULZFX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethyl-3-furoyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0883585
• LogD (pH = 7.4): 1.0911725
• Log P: 1.0912085
• 摩尔折射率: 98.3989 cm^3
• 极化性: 36.555645 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2