(1S,5R)-3-(4-methyl-1H-imidazole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 629051
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc(c[nH]3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H19N5O2S/c1-10-4-17-14(19-10)16(23)20-5-11-2-3-13(7-20)21(15(11)22)6-12-8-24-9-18-12/h4,8-9,11,13H,2-3,5-7H2,1H3,(H,17,19)/t11-,13+/m0/s1
• InChIKey: PHNHKHXFHHALDU-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methyl-1H-imidazole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methyl-1H-imidazole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-2-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.239917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11785396
• LogD (pH = 7.4): -0.115994155
• Log P: -0.11590919
• 摩尔折射率: 88.7968 cm^3
• 极化性: 33.706326 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.33
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3