(1S,6R)-9-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 792881
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(cnn1cc(CN1[C@H]3CC(=O)NC[C@@H]1CC3)cn2)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-19-8-16-6-7-17(10-21-19)24(16)12-14-9-22-20-18(11-23-25(20)13-14)15-4-2-1-3-5-15/h1-5,9,11,13,16-17H,6-8,10,12H2,(H,21,26)/t16-,17+/m1/s1
• InChIKey: GHRIKDZVNRZONN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.207679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0267694
• LogD (pH = 7.4): 0.74226296
• Log P: 1.7271309
• 摩尔折射率: 109.8678 cm^3
• 极化性: 39.352917 Å^3
• 极化表面积: 62.53 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: 1
• Log P: -0.39
• LOG S: -2.71
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3