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

• ChemBase编号: 753899
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(cc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22N4O2S/c1-13-2-5-15(6-3-13)21-19(25)22-8-14-4-7-17(10-22)23(18(14)24)9-16-11-26-12-20-16/h2-3,5-6,11-12,14,17H,4,7-10H2,1H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: COWGFQINCKNJEC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-methylphenyl)-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: 13.782004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0604482
• LogD (pH = 7.4): 2.0605898
• Log P: 2.0605917
• 摩尔折射率: 101.2758 cm^3
• 极化性: 38.148716 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3