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

• ChemBase编号: 773878
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(N2[C@@H]3CN(CC[C@H]2CC3)C)nc(C2CCCC2)ccn1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4/c1-20-11-9-14-6-7-15(12-20)21(14)17-18-10-8-16(19-17)13-4-2-3-5-13/h8,10,13-15H,2-7,9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: KGUJUBJPYYASRA-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06964627
• LogD (pH = 7.4): 1.7859557
• Log P: 3.06928
• 摩尔折射率: 86.0865 cm^3
• 极化性: 32.881317 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.72
• LOG S: -3.46
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2