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

• ChemBase编号: 555429
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)C)Cc1ncsc1
• Canonical SMILES: Cc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H19N5O2S/c1-10-17-14(22-18-10)7-19-4-11-2-3-13(6-19)20(15(11)21)5-12-8-23-9-16-12/h8-9,11,13H,2-7H2,1H3/t11-,13+/m0/s1
• InChIKey: FAJVRDMWCZOZNB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-methyl-1,2,4-oxadiazol-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-methyl-1,2,4-oxadiazol-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): -0.1544266
• LogD (pH = 7.4): 0.58782756
• Log P: 0.6136537
• 摩尔折射率: 86.0117 cm^3
• 极化性: 32.520023 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.93
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4