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

• ChemBase编号: 403901
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C20H24N4O2S/c1-3-16-18(27-13(2)22-16)20(26)24-11-14-7-8-15(24)12-23(10-14)19(25)17-6-4-5-9-21-17/h4-6,9,14-15H,3,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SUXHRBFFIGOXLX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-(pyridin-2-ylcarbonyl)-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): 1.6838019
• LogD (pH = 7.4): 1.6838925
• Log P: 1.6838936
• 摩尔折射率: 103.8657 cm^3
• 极化性: 39.327732 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3