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

• ChemBase编号: 535407
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-27-18-9-15(6-8-22-18)20(26)24-12-14-4-5-17(24)13-23(11-14)19(25)16-3-2-7-21-10-16/h2-3,6-10,14,17H,4-5,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: BSBSTJKWSOKMJI-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76599073
• LogD (pH = 7.4): 0.77089125
• Log P: 0.77095413
• 摩尔折射率: 100.2059 cm^3
• 极化性: 37.780838 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.23
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3