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

• ChemBase编号: 862217
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)C)CC1CC1
• Canonical SMILES: Cc1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C15H22N4O2/c1-10-16-14(17-21-10)9-18-7-12-4-5-13(8-18)19(15(12)20)6-11-2-3-11/h11-13H,2-9H2,1H3/t12-,13+/m0/s1
• InChIKey: DEQDXYKOEDEJQT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.5120725
• LogD (pH = 7.4): 0.91915935
• Log P: 0.92784923
• 摩尔折射率: 78.6549 cm^3
• 极化性: 29.887665 Å^3
• 极化表面积: 62.47 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: 0.97
• LOG S: -2.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4