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

• ChemBase编号: 545038
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cnc(nc3)NCC)C[C@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H30N6O/c1-4-21-20-22-7-17(8-23-20)11-26-10-16-5-6-18(26)12-25(9-16)13-19-14(2)24-27-15(19)3/h7-8,16,18H,4-6,9-13H2,1-3H3,(H,21,22,23)/t16-,18+/m0/s1
• InChIKey: GPUSZBAQJVXOGZ-FUHWJXTLSA-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-ethylpyrimidin-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-ethylpyrimidin-2-amine
• 别名: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7519177
• LogD (pH = 7.4): -0.04291684
• Log P: 1.33666
• 摩尔折射率: 109.8207 cm^3
• 极化性: 40.62888 Å^3
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.65
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 6