(1S,5R)-3-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 324888
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(cc(c(c1)OC)SC)OC)C
• Canonical SMILES: COc1cc(SC)c(cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)C)OC
• InChI: InChI=1S/C18H26N2O3S/c1-19-14-6-5-12(18(19)21)9-20(11-14)10-13-7-16(23-3)17(24-4)8-15(13)22-2/h7-8,12,14H,5-6,9-11H2,1-4H3/t12-,14+/m0/s1
• InChIKey: KAGNNUGLDOFMBO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2,5-dimethoxy-4-(methylthio)benzyl]-6-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): -0.3260686
• LogD (pH = 7.4): 1.4124298
• Log P: 1.9851869
• 摩尔折射率: 97.8307 cm^3
• 极化性: 38.103455 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5