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

• ChemBase编号: 583272
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H21N5O2/c27-20-15-7-8-17(26(20)12-16-5-1-3-9-22-16)13-25(11-15)21(28)18-14-24-10-4-2-6-19(24)23-18/h1-6,9-10,14-15,17H,7-8,11-13H2/t15-,17+/m0/s1
• InChIKey: WBHQJGPKCFNCKT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-6-(pyridin-2-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-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(imidazo[1,2-a]pyridin-2-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): 0.7671758
• LogD (pH = 7.4): 0.78905034
• Log P: 0.7893345
• 摩尔折射率: 103.9144 cm^3
• 极化性: 39.318848 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: -0.1
• LOG S: -1.86
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3