(1S,5R)-3-(6-methylpyridazin-3-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 817456
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: N1(C(=O)[C@@H]2CN(c3nnc(cc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H19N5OS/c1-11-2-5-15(19-18-11)20-6-12-3-4-14(8-20)21(16(12)22)7-13-9-23-10-17-13/h2,5,9-10,12,14H,3-4,6-8H2,1H3/t12-,14+/m0/s1
• InChIKey: TVQGRDCGAZESOC-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79959977
• LogD (pH = 7.4): 0.83165824
• Log P: 0.8320825
• 摩尔折射率: 89.9415 cm^3
• 极化性: 33.34418 Å^3
• 极化表面积: 62.22 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: 0
• Log P: -0.33
• LOG S: -2.63
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3