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

• ChemBase编号: 615162
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3nc(sc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H20N4O2S2/c1-11-19-13(9-25-11)4-16(22)20-5-12-2-3-15(7-20)21(17(12)23)6-14-8-24-10-18-14/h8-10,12,15H,2-7H2,1H3/t12-,15+/m0/s1
• InChIKey: BVSJWBUQAFUEIM-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.6400181
• LogD (pH = 7.4): 0.64150006
• Log P: 0.641519
• 摩尔折射率: 95.1018 cm^3
• 极化性: 36.71234 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.22
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4