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

• ChemBase编号: 574433
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H21N5O3/c1-27-17-8-14(4-5-22-17)18(25)24-11-13-2-3-15(24)12-23(10-13)19(26)16-9-20-6-7-21-16/h4-9,13,15H,2-3,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: PDXBZSNNRNYPEV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyisonicotinoyl)-3-(2-pyrazinylcarbonyl)-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): -0.06089313
• LogD (pH = 7.4): -0.06086826
• Log P: -0.060867943
• 摩尔折射率: 97.677 cm^3
• 极化性: 36.924816 Å^3
• 极化表面积: 88.52 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.91
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3