(1S,6R)-9-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 821925
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)C
• InChI: InChI=1S/C13H17N3O3S/c1-7-11(20-13(15-7)19-2)12(18)16-8-3-4-9(16)6-14-10(17)5-8/h8-9H,3-6H2,1-2H3,(H,14,17)/t8-,9+/m1/s1
• InChIKey: CRDNMSDYJAWANF-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.507938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2059554
• LogD (pH = 7.4): 0.2059552
• Log P: 0.2059555
• 摩尔折射率: 72.8656 cm^3
• 极化性: 28.030607 Å^3
• 极化表面积: 71.53 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: 0.51
• LOG S: -1.79
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2