(1S,6R)-3-methyl-9-{pyrazolo[1,5-a]pyridine-2-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 863626
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1nn2c(c1)cccc2
• InChI: InChI=1S/C16H18N4O2/c1-18-10-13-6-5-12(9-15(18)21)20(13)16(22)14-8-11-4-2-3-7-19(11)17-14/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: XQOPFQDXJVYJJB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{pyrazolo[1,5-a]pyridine-2-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{pyrazolo[1,5-a]pyridine-2-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8962369
• LogD (pH = 7.4): 0.89623797
• Log P: 0.89623797
• 摩尔折射率: 91.7897 cm^3
• 极化性: 31.287384 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.35
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1