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

• ChemBase编号: 704724
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)CC(C)C)Cc1ncsc1
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H25N5O2S/c1-12(2)5-17-20-16(21-25-17)9-22-6-13-3-4-15(8-22)23(18(13)24)7-14-10-26-11-19-14/h10-13,15H,3-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: GOARKOGBNVTBAH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-isobutyl-1,2,4-oxadiazol-3-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): 1.7294677
• LogD (pH = 7.4): 1.9863049
• Log P: 1.9907937
• 摩尔折射率: 99.7882 cm^3
• 极化性: 38.007034 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.13
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6