(1S,5R)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 514091
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(c4nc(no4)C)cc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)8-9-25-17-6-4-16(20(25)26)11-24(12-17)18-7-5-15(10-21-18)19-22-14(3)23-27-19/h5,7-8,10,16-17H,4,6,9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: AATFJKQPASXBQN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9872084
• LogD (pH = 7.4): 3.0666807
• Log P: 3.067799
• 摩尔折射率: 115.6482 cm^3
• 极化性: 39.335297 Å^3
• 极化表面积: 75.36 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: 2.82
• LOG S: -4.29
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4