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

• ChemBase编号: 551686
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H21N5O2/c1-25-16-9-14(5-8-19-16)17(24)23-11-13-3-4-15(23)12-22(10-13)18-20-6-2-7-21-18/h2,5-9,13,15H,3-4,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: NFPGUYFHHAKZID-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5517745
• LogD (pH = 7.4): 1.5539262
• Log P: 1.5539536
• 摩尔折射率: 94.5299 cm^3
• 极化性: 35.189484 Å^3
• 极化表面积: 71.45 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: 1.87
• LOG S: -3.27
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3