(1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 647217
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: N1(C(=O)c2sc(cc2)Cl)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(s1)Cl)C1CCC1
• InChI: InChI=1S/C17H21ClN2O2S/c18-15-7-6-14(23-15)17(22)20-9-11-4-5-13(20)10-19(8-11)16(21)12-2-1-3-12/h6-7,11-13H,1-5,8-10H2/t11-,13+/m0/s1
• InChIKey: HSQMAOJSARDUJJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)carbonyl]-3-(cyclobutylcarbonyl)-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): 2.822624
• LogD (pH = 7.4): 2.8226252
• Log P: 2.8226252
• 摩尔折射率: 89.9273 cm^3
• 极化性: 34.95483 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2