(1R,5R)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 774861
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H22N4OS2/c1-24-18-20-16(12-25-18)17(23)22-9-13-5-6-15(11-22)21(8-13)10-14-4-2-3-7-19-14/h2-4,7,12-13,15H,5-6,8-11H2,1H3/t13-,15-/m1/s1
• InChIKey: BLWZXCJXQVARMX-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-6-(2-pyridinylmethyl)-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): 1.38213
• LogD (pH = 7.4): 2.5497687
• Log P: 2.6338267
• 摩尔折射率: 101.8034 cm^3
• 极化性: 39.374233 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.23
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4