3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}urea

• ChemBase编号: 405394
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CNC(=O)N(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CN(C(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C16H23N5O3S/c1-19(2)16(24)17-5-14(22)20-6-11-3-4-13(8-20)21(15(11)23)7-12-9-25-10-18-12/h9-11,13H,3-8H2,1-2H3,(H,17,24)/t11-,13+/m0/s1
• InChIKey: ULXQADMSSKIDAF-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}urea
• 别名: N,N-dimethyl-N'-{2-oxo-2-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.4019575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3521489
• LogD (pH = 7.4): -1.3520072
• Log P: -1.3520052
• 摩尔折射率: 92.3764 cm^3
• 极化性: 35.483013 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.4
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4