(1S,5R)-6-benzyl-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 557594
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3sccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCc1cccs1
• InChI: InChI=1S/C21H24N2O2S/c24-20(11-10-19-7-4-12-26-19)22-14-17-8-9-18(15-22)23(21(17)25)13-16-5-2-1-3-6-16/h1-7,12,17-18H,8-11,13-15H2/t17-,18+/m0/s1
• InChIKey: KMVZPCXQJKKWAX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(2-thienyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0909963
• LogD (pH = 7.4): 3.0909965
• Log P: 3.0909965
• 摩尔折射率: 102.7834 cm^3
• 极化性: 39.787727 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: 3.04
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5