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

• ChemBase编号: 441140
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H20N6O2/c27-19-14-5-6-16(25(19)12-15-4-1-2-7-21-15)13-24(11-14)20(28)17-10-18-22-8-3-9-26(18)23-17/h1-4,7-10,14,16H,5-6,11-13H2/t14-,16+/m0/s1
• InChIKey: LNMDXYRJGHGBPM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(pyrazolo[1,5-a]pyrimidin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66508466
• LogD (pH = 7.4): 0.68253034
• Log P: 0.6827577
• 摩尔折射率: 111.7516 cm^3
• 极化性: 38.443527 Å^3
• 极化表面积: 83.7 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: 5
• 质子供体: 0
• Log P: -1.55
• LOG S: -0.63
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3