(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 338497
• 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(Cc4c(onc4C)C)C[C@@H](C2)CC3)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2S/c1-11-16(12(2)24-20-11)9-21-6-14-4-5-15(8-21)22(7-14)18(23)17-10-25-13(3)19-17/h10,14-15H,4-9H2,1-3H3/t14-,15+/m0/s1
• InChIKey: ZSQXBUKFJQURHU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): -0.9316229
• LogD (pH = 7.4): 0.781323
• Log P: 1.2761018
• 摩尔折射率: 97.8742 cm^3
• 极化性: 36.66659 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3