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

• ChemBase编号: 439934
• 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)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H23N5O3/c1-2-3-15-8-16(22-27-15)19(26)24-11-13-4-5-14(24)12-23(10-13)18(25)17-9-20-6-7-21-17/h6-9,13-14H,2-5,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: CPVXKBGCGQRDDH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-propylisoxazol-3-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): 0.63706607
• LogD (pH = 7.4): 0.6370663
• Log P: 0.6370663
• 摩尔折射率: 98.4019 cm^3
• 极化性: 36.76506 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: -0.93
• LOG S: -2.41
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4