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

• ChemBase编号: 763555
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H20N4O2S2/c1-10-15(25-11(2)19-10)17(23)20-5-12-3-4-14(7-20)21(16(12)22)6-13-8-24-9-18-13/h8-9,12,14H,3-7H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VGAJAFUWEDWSEJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(dimethyl-1,3-thiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(dimethyl-1,3-thiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53908
• LogD (pH = 7.4): 0.5393099
• Log P: 0.5393129
• 摩尔折射率: 95.798 cm^3
• 极化性: 36.447006 Å^3
• 极化表面积: 66.4 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: -0.58
• LOG S: -2.76
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3