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

• ChemBase编号: 841136
• 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)c4ncccc4)C[C@@H](C2)CC3)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H20N4O2S/c1-12-20-16(11-25-12)18(24)22-9-13-5-6-14(22)10-21(8-13)17(23)15-4-2-3-7-19-15/h2-4,7,11,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: ZOYMBSFZKMOLJJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-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): 1.1053799
• LogD (pH = 7.4): 1.1053983
• Log P: 1.1053985
• 摩尔折射率: 94.4912 cm^3
• 极化性: 35.7397 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: -0.75
• LOG S: -2.47
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2