(1S,5R)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 723804
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(sc1)NC)Cc1ncccc1
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H23N5OS/c1-19-18-21-15(12-25-18)9-22-8-13-5-6-16(11-22)23(17(13)24)10-14-4-2-3-7-20-14/h2-4,7,12-13,16H,5-6,8-11H2,1H3,(H,19,21)/t13-,16+/m0/s1
• InChIKey: WUOATAXXDUASGT-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.68755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17231256
• LogD (pH = 7.4): 1.1137666
• Log P: 1.1578777
• 摩尔折射率: 98.4322 cm^3
• 极化性: 37.633347 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5