(1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 477115
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)noc(c1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)17-7-15(22-27-17)19(26)24-10-13-3-4-14(24)11-23(9-13)18(25)16-8-20-5-6-21-16/h5-8,12-14H,3-4,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FBIKUAPATZUTJM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-(2-pyrazinylcarbonyl)-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): 0.5574702
• LogD (pH = 7.4): 0.5574705
• Log P: 0.5574705
• 摩尔折射率: 98.2725 cm^3
• 极化性: 36.7647 Å^3
• 极化表面积: 92.43 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: -1.12
• LOG S: -2.25
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3