(1S,5R)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 313822
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H19N5O2S/c25-18-13-4-5-15(24(18)8-14-11-27-12-20-14)9-23(7-13)19(26)16-10-22-6-2-1-3-17(22)21-16/h1-3,6,10-13,15H,4-5,7-9H2/t13-,15+/m0/s1
• InChIKey: XNEBGKFPZMDGTB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-6-(1,3-thiazol-4-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): 0.6611701
• LogD (pH = 7.4): 0.66574115
• Log P: 0.66579974
• 摩尔折射率: 101.2797 cm^3
• 极化性: 38.043045 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: -0.38
• LOG S: -2.97
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3