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

• ChemBase编号: 557683
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCSC)Cc1c(onc1C)C
• Canonical SMILES: CSCCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O2S/c1-12-16(13(2)22-18-12)11-20-15-6-5-14(17(20)21)9-19(10-15)7-4-8-23-3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CSANECIBMFKUOK-LSDHHAIUSA-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-(methylsulfanyl)propyl]-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-(methylsulfanyl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[3-(methylthio)propyl]-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): -1.5520717
• LogD (pH = 7.4): 0.18660165
• Log P: 1.3760256
• 摩尔折射率: 95.1659 cm^3
• 极化性: 36.279663 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.06
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6