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

• ChemBase编号: 837733
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C21H31N5O/c1-15-20(16(2)27-23-15)14-25-10-18-5-7-19(13-25)26(12-18)11-17-6-8-21(22-9-17)24(3)4/h6,8-9,18-19H,5,7,10-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: ZAYYVJHVIMRRGZ-RBUKOAKNSA-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,N-dimethylpyridin-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,N-dimethylpyridin-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,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0239986
• LogD (pH = 7.4): 0.75643986
• Log P: 2.2366273
• 摩尔折射率: 110.8532 cm^3
• 极化性: 41.516285 Å^3
• 极化表面积: 48.64 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.2
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5