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

• ChemBase编号: 559135
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: N1(C(=O)Cc2nonc2C)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cc1nonc1C
• InChI: InChI=1S/C13H18N4O3/c1-8-11(15-20-14-8)6-13(19)17-9-3-4-10(17)7-16(2)12(18)5-9/h9-10H,3-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: NIMBYNSILOVWMF-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93331844
• LogD (pH = 7.4): -0.9333184
• Log P: -0.9333184
• 摩尔折射率: 70.8833 cm^3
• 极化性: 26.706297 Å^3

Provided by Chembridge

• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -1.81