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

• ChemBase编号: 347280
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H21N5O3/c1-2-15-16(21-11-26-15)18(25)23-9-12-3-4-13(23)10-22(8-12)17(24)14-7-19-5-6-20-14/h5-7,11-13H,2-4,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: RHFRHAZIRLZGNP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethyl-1,3-oxazol-4-yl)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): -0.23015663
• LogD (pH = 7.4): -0.23015636
• Log P: -0.23015635
• 摩尔折射率: 93.0683 cm^3
• 极化性: 34.933887 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: -1.42
• LOG S: -1.89
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3