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

• ChemBase编号: 599429
• 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(C[C@H](C1)CC2)Cc1cc2c(occ2)cc1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C22H27N3O2/c1-15-21(16(2)27-23-15)14-24-10-18-3-5-20(13-24)25(12-18)11-17-4-6-22-19(9-17)7-8-26-22/h4,6-9,18,20H,3,5,10-14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: OIFNNPKZHBILTI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzofuran-5-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-5-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzofuran-5-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): -0.24642004
• LogD (pH = 7.4): 1.4272151
• Log P: 2.9109218
• 摩尔折射率: 107.1091 cm^3
• 极化性: 41.97981 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