(1S,5R)-3-(3-ethyl-1,2-oxazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 579694
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)onc(c1)CC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1onc(c1)CC
• InChI: InChI=1S/C16H23N3O3/c1-3-7-19-13-6-5-11(15(19)20)9-18(10-13)16(21)14-8-12(4-2)17-22-14/h8,11,13H,3-7,9-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: AWNWCRPLFLAQOY-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-ethyl-1,2-oxazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-ethyl-1,2-oxazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-ethylisoxazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0246898
• LogD (pH = 7.4): 1.0246909
• Log P: 1.0246909
• 摩尔折射率: 82.285 cm^3
• 极化性: 30.985596 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.63
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4