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

• ChemBase编号: 846531
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)c2sc(cc2)C)[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)C)C1CCC1
• InChI: InChI=1S/C18H24N2O2S/c1-12-5-8-16(23-12)18(22)20-10-13-6-7-15(20)11-19(9-13)17(21)14-3-2-4-14/h5,8,13-15H,2-4,6-7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: ZJTDMIMRVZCHNM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(5-methyl-2-thienyl)carbonyl]-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): 2.6984441
• LogD (pH = 7.4): 2.6984453
• Log P: 2.6984453
• 摩尔折射率: 91.0189 cm^3
• 极化性: 34.73745 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: 2.25
• LOG S: -3.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2