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

• ChemBase编号: 673957
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O3/c1-12-8-16(20-25-12)18(24)21-9-13-5-6-15(11-21)22(17(13)23)10-14-4-2-3-7-19-14/h2-4,7-8,13,15H,5-6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: JHNAZDQVDBSCKP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-1,2-oxazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-1,2-oxazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-3-isoxazolyl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5494649
• LogD (pH = 7.4): 0.56691027
• Log P: 0.5671376
• 摩尔折射率: 90.6277 cm^3
• 极化性: 34.15717 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -1.32
• LOG S: -0.57
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3