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

• ChemBase编号: 443492
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C20H25N5O3/c1-13(2)7-15-8-18(28-23-15)20(27)25-11-14-3-4-16(25)12-24(10-14)19(26)17-9-21-5-6-22-17/h5-6,8-9,13-14,16H,3-4,7,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: RLMYQESGBSLDPL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isobutylisoxazol-5-yl)carbonyl]-3-(pyrazin-2-ylcarbonyl)-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): 0.56805754
• LogD (pH = 7.4): 0.5680585
• Log P: 0.5680585
• 摩尔折射率: 102.7447 cm^3
• 极化性: 38.5924 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.63
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4