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

• ChemBase编号: 743931
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4cnccc4)C[C@@H](C2)CC3)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-2-4-17-9-18(22-27-17)20(26)24-12-14-6-7-16(24)13-23(11-14)19(25)15-5-3-8-21-10-15/h3,5,8-10,14,16H,2,4,6-7,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: APUWRAOGBVZWLM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-propyl-3-isoxazolyl)carbonyl]-3-(3-pyridinylcarbonyl)-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): 1.4639499
• LogD (pH = 7.4): 1.4688258
• Log P: 1.4688884
• 摩尔折射率: 100.9308 cm^3
• 极化性: 37.614845 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.73
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4