1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(ethylsulfanyl)propan-1-one

• ChemBase编号: 565197
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCSCC)C[C@H](C1)CC2
• Canonical SMILES: CCSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c1-2-24-11-10-18(22)21-13-15-8-9-17(21)14-20(12-15)19(23)16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3/t15-,17+/m0/s1
• InChIKey: WCQMCKWGZYDKFB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(ethylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(ethylsulfanyl)propan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[3-(ethylthio)propanoyl]-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): 2.226511
• LogD (pH = 7.4): 2.2265115
• Log P: 2.2265115
• 摩尔折射率: 98.9515 cm^3
• 极化性: 38.070576 Å^3
• 极化表面积: 40.62 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: 1.93
• LOG S: -3.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5