(1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 466946
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)noc(c1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)17-5-16(20-24-17)18(23)22-7-13-3-4-15(22)9-21(6-13)8-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: PBLNSTPPKQEDFE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96788526
• LogD (pH = 7.4): 1.9412426
• Log P: 1.9906341
• 摩尔折射率: 97.3154 cm^3
• 极化性: 36.818287 Å^3
• 极化表面积: 62.47 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: 0.05
• LOG S: -3.18
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4