(1S,5R)-3-benzyl-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 716253
• 分子式: C25H34N4
• 平均质量: 390.56426
• 单一同位素质量: 390.27834711
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C25H34N4/c1-3-7-20(8-4-1)15-28-16-21-11-12-24(19-28)29(17-21)18-22-13-26-25(27-14-22)23-9-5-2-6-10-23/h1,3-4,7-8,13-14,21,23-24H,2,5-6,9-12,15-19H2/t21-,24+/m0/s1
• InChIKey: GUOMBKXZHXMADB-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(2-cyclohexylpyrimidin-5-yl)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): 1.4709862
• LogD (pH = 7.4): 3.5335407
• Log P: 4.5834093
• 摩尔折射率: 119.5757 cm^3
• 极化性: 46.58214 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.91
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5