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

• ChemBase编号: 503703
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-25-17-9-15(7-8-20-17)19(24)22-11-13-5-6-16(22)12-21(10-13)18(23)14-3-2-4-14/h7-9,13-14,16H,2-6,10-12H2,1H3/t13-,16+/m0/s1
• InChIKey: FQGLXEQMEXIGPB-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(2-methoxyisonicotinoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3587908
• LogD (pH = 7.4): 1.3588167
• Log P: 1.358817
• 摩尔折射率: 93.6925 cm^3
• 极化性: 35.93404 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.95
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3