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

• ChemBase编号: 423874
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(SC)cc1)Cc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H25N3OS/c1-26-20-9-5-16(6-10-20)12-23-13-17-7-8-19(15-23)24(21(17)25)14-18-4-2-3-11-22-18/h2-6,9-11,17,19H,7-8,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: QLDJHPOOIOQLLV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(methylsulfanyl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-(methylsulfanyl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(methylthio)benzyl]-6-(2-pyridinylmethyl)-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): 0.8277727
• LogD (pH = 7.4): 2.4990633
• Log P: 2.888802
• 摩尔折射率: 106.8378 cm^3
• 极化性: 41.76205 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5