1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 758263
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)CSc2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C21H25N3OS/c25-21(16-26-20-8-10-22-11-9-20)24-14-18-6-7-19(15-24)23(13-18)12-17-4-2-1-3-5-17/h1-5,8-11,18-19H,6-7,12-16H2/t18-,19-/m1/s1
• InChIKey: KYTNWYJGWDUUKE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(4-pyridinylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.829226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3885564
• LogD (pH = 7.4): 1.4851596
• Log P: 2.3325284
• 摩尔折射率: 106.9919 cm^3
• 极化性: 41.769432 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: 2.6
• LOG S: -4.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5