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

• ChemBase编号: 476289
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-17(13(2)26-21-12)19(25)23-10-14-3-4-16(23)11-22(9-14)18(24)15-5-7-20-8-6-15/h5-8,14,16H,3-4,9-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: GUHXQVMBVJPPAP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-isonicotinoyl-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): 0.24445808
• LogD (pH = 7.4): 0.24728107
• Log P: 0.24731721
• 摩尔折射率: 96.7693 cm^3
• 极化性: 35.702587 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -1.23
• LOG S: -2.04
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2