N-cyclohexyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 698060
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NC1CCCCC1)Cc1ncsc1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)NC1CCCCC1
• InChI: InChI=1S/C19H28N4O2S/c24-18(21-15-4-2-1-3-5-15)11-22-8-14-6-7-17(10-22)23(19(14)25)9-16-12-26-13-20-16/h12-15,17H,1-11H2,(H,21,24)/t14-,17+/m0/s1
• InChIKey: GGHCIGSNNNOQIJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N-cyclohexyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N-cyclohexyl-2-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.030107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12557642
• LogD (pH = 7.4): 1.0262074
• Log P: 1.1065643
• 摩尔折射率: 100.6493 cm^3
• 极化性: 39.35584 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5