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

• ChemBase编号: 350723
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(C(=O)CSC(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N2OS/c1-15(2)23-14-19(22)21-12-17-8-9-18(21)13-20(11-17)10-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: MDZPGMVRTFAKFK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08146121
• LogD (pH = 7.4): 1.6797259
• Log P: 2.7381444
• 摩尔折射率: 98.4894 cm^3
• 极化性: 38.62075 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5