(1S,5S)-6-methyl-3-[6-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 450076
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: N1(c2cc(ncn2)C(C)C)C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C15H24N4/c1-11(2)14-6-15(17-10-16-14)19-8-12-4-5-13(9-19)18(3)7-12/h6,10-13H,4-5,7-9H2,1-3H3/t12-,13-/m0/s1
• InChIKey: CJWWLMCUTJTQFA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-6-methyl-3-[6-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-(6-isopropylpyrimidin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-(6-isopropylpyrimidin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60703504
• LogD (pH = 7.4): 1.2863417
• Log P: 2.544335
• 摩尔折射率: 79.1288 cm^3
• 极化性: 29.922197 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: 2.12
• LOG S: -1.9
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2