(1S,6R)-3-methyl-4-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 573316
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(NC(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(nns1)c1ccccc1
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-21-10-13-8-7-12(9-14(21)23)22(13)17(24)18-16-15(19-20-25-16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,24)/t12-,13+/m1/s1
• InChIKey: FSPLCKVFXCPXCK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-4-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-4-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-3-methyl-4-oxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 9.435096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8217359
• LogD (pH = 7.4): 1.8179964
• Log P: 1.8217843
• 摩尔折射率: 94.9252 cm^3
• 极化性: 36.89767 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2