(1S,5R)-6-(1-benzofuran-2-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 348973
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3oc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: Cc1noc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-15-21(16(2)27-23-15)14-24-10-17-7-8-19(12-24)25(11-17)13-20-9-18-5-3-4-6-22(18)26-20/h3-6,9,17,19H,7-8,10-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: LRSAUQGVPFQYRZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzofuran-2-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-benzofuran-2-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4579113
• LogD (pH = 7.4): 1.2351706
• Log P: 2.8309228
• 摩尔折射率: 106.9866 cm^3
• 极化性: 41.98137 Å^3
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.25
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4