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

• ChemBase编号: 679338
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)18-9-17(22-27-18)20(26)23-10-14-6-7-16(12-23)24(19(14)25)11-15-5-3-4-8-21-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: KQXITCVAJGHAEP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(propan-2-yl)-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-isopropyl-1,2-oxazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-isopropylisoxazol-3-yl)carbonyl]-6-(pyridin-2-ylmethyl)-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): 1.4369601
• LogD (pH = 7.4): 1.4544054
• Log P: 1.4546329
• 摩尔折射率: 99.6233 cm^3
• 极化性: 37.820763 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: -0.44
• LOG S: -1.52
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4