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

• ChemBase编号: 849183
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC=C(C)C)Cc1c(onc1C)C
• Canonical SMILES: CC(=CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H27N3O2/c1-12(2)7-8-20-9-15-5-6-16(10-20)21(18(15)22)11-17-13(3)19-23-14(17)4/h7,15-16H,5-6,8-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: FJUZJONJMKJNSE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7703278
• LogD (pH = 7.4): 0.99720967
• Log P: 1.7290353
• 摩尔折射率: 92.4468 cm^3
• 极化性: 34.81127 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4