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

• ChemBase编号: 459499
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3nc([nH]n3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H22N6O2S/c1-11-19-15(21-20-11)4-5-16(24)22-6-12-2-3-14(8-22)23(17(12)25)7-13-9-26-10-18-13/h9-10,12,14H,2-8H2,1H3,(H,19,20,21)/t12-,14+/m0/s1
• InChIKey: SWYJSZZYJPJFHP-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.040760927
• LogD (pH = 7.4): 0.033946432
• Log P: 0.04172024
• 摩尔折射率: 97.337 cm^3
• 极化性: 36.71086 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.36
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5