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

• ChemBase编号: 739428
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: N1(C(=O)[C@@H]2CN(Cc3sc(nc3CC)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCc1nc(sc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H24N4OS2/c1-3-16-17(25-12(2)20-16)9-21-6-13-4-5-15(8-21)22(18(13)23)7-14-10-24-11-19-14/h10-11,13,15H,3-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: DNDQJLRLZVYCKP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-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): -0.54765856
• LogD (pH = 7.4): 1.2120103
• Log P: 1.8832531
• 摩尔折射率: 100.0958 cm^3
• 极化性: 38.717796 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5