(1S,5R)-N-butyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 464128
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCCCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCCNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H24N4O2S/c1-2-3-6-17-16(22)19-7-12-4-5-14(9-19)20(15(12)21)8-13-10-23-11-18-13/h10-12,14H,2-9H2,1H3,(H,17,22)/t12-,14+/m0/s1
• InChIKey: WGBJYRMEJOFOPT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-butyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-butyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-butyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.89365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8533569
• LogD (pH = 7.4): 0.85349905
• Log P: 0.8535009
• 摩尔折射率: 88.5498 cm^3
• 极化性: 34.196438 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.53
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5