(1S,6R)-9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 712138
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)nc(C2CCCC2)ccn1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H22N4O/c21-15-9-12-5-6-13(10-18-15)20(12)16-17-8-7-14(19-16)11-3-1-2-4-11/h7-8,11-13H,1-6,9-10H2,(H,18,21)/t12-,13+/m1/s1
• InChIKey: YJEJWOSSMNGABR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.171003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1148574
• LogD (pH = 7.4): 2.1223092
• Log P: 2.1224053
• 摩尔折射率: 80.7049 cm^3
• 极化性: 30.728062 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2