(1S,5R)-3-cyclobutanecarbonyl-6-(dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 471487
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)c(nc(s1)C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1sc(nc1C)C)C1CCC1
• InChI: InChI=1S/C18H25N3O2S/c1-11-16(24-12(2)19-11)18(23)21-9-13-6-7-15(21)10-20(8-13)17(22)14-4-3-5-14/h13-15H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: BKZKUJURWNZLEM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1852802
• LogD (pH = 7.4): 1.1853691
• Log P: 1.1853703
• 摩尔折射率: 93.0974 cm^3
• 极化性: 35.64264 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2