(1S,5R)-N-[3-(methylsulfanyl)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 404324
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(SC)ccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C18H25N3O2S/c1-3-9-21-15-8-7-13(17(21)22)11-20(12-15)18(23)19-14-5-4-6-16(10-14)24-2/h4-6,10,13,15H,3,7-9,11-12H2,1-2H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: DGCYSJXSJFXMKJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[3-(methylsulfanyl)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[3-(methylsulfanyl)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-[3-(methylthio)phenyl]-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.184847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5899796
• LogD (pH = 7.4): 2.5899794
• Log P: 2.5899801
• 摩尔折射率: 98.9673 cm^3
• 极化性: 37.556263 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4