(1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 827673
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H19N5O2S/c25-17-13-4-5-15(24(17)10-14-3-1-2-6-20-14)11-23(9-13)18(26)16-12-22-7-8-27-19(22)21-16/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1
• InChIKey: SCXAFWMPYYYTTB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8053315
• LogD (pH = 7.4): 0.8228081
• Log P: 0.82303584
• 摩尔折射率: 111.4904 cm^3
• 极化性: 38.05458 Å^3
• 极化表面积: 70.81 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: 0.83
• LOG S: -1.39
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3