(1S,6R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 378839
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(noc1C1CCCC1)CN1C(=O)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1noc(n1)C1CCCC1)N2
• InChI: InChI=1S/C15H22N4O2/c20-14-7-11-5-6-12(16-11)8-19(14)9-13-17-15(21-18-13)10-3-1-2-4-10/h10-12,16H,1-9H2/t11-,12+/m1/s1
• InChIKey: YYKDPKKBOOTQNA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0781713
• LogD (pH = 7.4): -1.3906347
• Log P: 1.2689124
• 摩尔折射率: 77.7867 cm^3
• 极化性: 29.887058 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.0
• LOG S: -2.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3