(1S,5R)-3-[(4-methyl-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: 823348
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nns3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1snnc1C
• InChI: InChI=1S/C15H19N5OS2/c1-10-14(23-18-17-10)7-19-4-11-2-3-13(6-19)20(15(11)21)5-12-8-22-9-16-12/h8-9,11,13H,2-7H2,1H3/t11-,13+/m0/s1
• InChIKey: UFGLWBBUEGRJEH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-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-methyl-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-methyl-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): -0.36867782
• LogD (pH = 7.4): 0.88357323
• Log P: 0.9895973
• 摩尔折射率: 90.1178 cm^3
• 极化性: 34.321953 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.2
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4