1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 475825
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCCc3sccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C22H26N2O2S/c25-21(10-4-8-20-9-5-13-27-20)24-15-17-11-12-19(24)16-23(14-17)22(26)18-6-2-1-3-7-18/h1-3,5-7,9,13,17,19H,4,8,10-12,14-16H2/t17-,19+/m0/s1
• InChIKey: PXNPVGZKYNWKKZ-PKOBYXMFSA-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]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[4-(2-thienyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• Log P: 2.84
• LOG S: -4.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 108.0403 cm^3
• 极化性: 41.413723 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5516963
• LogD (pH = 7.4): 3.5516968
• Log P: 3.5516968