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

• ChemBase编号: 411421
• 分子式: C17H23N5OS2
• 平均质量: 377.52742
• 单一同位素质量: 377.13440238
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nns3)C(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C17H23N5OS2/c1-11(2)16-15(25-20-19-16)8-21-5-12-3-4-14(7-21)22(17(12)23)6-13-9-24-10-18-13/h9-12,14H,3-8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ASSRMPTVJLXVSI-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-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-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-isopropyl-1,2,3-thiadiazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75553936
• LogD (pH = 7.4): 2.09679
• Log P: 2.2331195
• 摩尔折射率: 99.3192 cm^3
• 极化性: 37.981316 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.4
• LOG S: -3.15
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5