(1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 735671
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4cnccc4)C[C@@H](C2)CC3)c(ncs1)C
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-16(25-11-20-12)18(24)22-9-13-4-5-15(22)10-21(8-13)17(23)14-3-2-6-19-7-14/h2-3,6-7,11,13,15H,4-5,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: GLUUKJOOIXGEMD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methyl-1,3-thiazole-5-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(3-pyridinylcarbonyl)-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): 0.4694903
• LogD (pH = 7.4): 0.4743799
• Log P: 0.4744427
• 摩尔折射率: 95.1701 cm^3
• 极化性: 35.73714 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.05
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2