(1S,5R)-3-(pyrimidin-2-yl)-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 785491
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1[nH]ccc1
• InChI: InChI=1S/C16H19N5O/c22-15(14-3-1-6-17-14)21-10-12-4-5-13(21)11-20(9-12)16-18-7-2-8-19-16/h1-3,6-8,12-13,17H,4-5,9-11H2/t12-,13+/m0/s1
• InChIKey: DCWMNBYPBJMCFV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrimidin-2-yl)-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrimidin-2-yl)-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.752566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3325708
• LogD (pH = 7.4): 1.3346977
• Log P: 1.334725
• 摩尔折射率: 84.5464 cm^3
• 极化性: 31.264824 Å^3
• 极化表面积: 65.12 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: 0.04
• LOG S: -2.71
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2