5-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 634414
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cnc(nc3)NCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H32N6O/c1-4-7-22-21-23-8-18(9-24-21)12-27-11-17-5-6-19(27)13-26(10-17)14-20-15(2)25-28-16(20)3/h8-9,17,19H,4-7,10-14H2,1-3H3,(H,22,23,24)/t17-,19+/m0/s1
• InChIKey: UQFJUASRWOGLFX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2293706
• LogD (pH = 7.4): 0.4796409
• Log P: 1.8591825
• 摩尔折射率: 114.3447 cm^3
• 极化性: 42.469093 Å^3
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.2
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 7