(1R,5S)-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 386675
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: N1(Cc2cnc(nc2)N2CCCC2)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: N1C[C@H]2CC[C@@H](C1)N(C2)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H25N5/c1-2-6-20(5-1)16-18-8-14(9-19-16)12-21-11-13-3-4-15(21)10-17-7-13/h8-9,13,15,17H,1-7,10-12H2/t13-,15+/m1/s1
• InChIKey: KPMVJIDMOGWOEL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9064095
• LogD (pH = 7.4): -1.4761573
• Log P: 1.2179173
• 摩尔折射率: 85.7574 cm^3
• 极化性: 32.64019 Å^3
• 极化表面积: 44.29 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: 1.4
• LOG S: -1.48
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3