(1S,5R)-6-(2-methoxyethyl)-3-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 486765
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1sc(cc1)c1ccccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-25-12-11-23-18-8-7-17(21(23)24)13-22(14-18)15-19-9-10-20(26-19)16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: PLUZWYPFGIGMPL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1319061
• LogD (pH = 7.4): 1.3170259
• Log P: 3.1821496
• 摩尔折射率: 104.9991 cm^3
• 极化性: 42.162693 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6