(1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 701507
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(occ2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H25N3O/c1-2-18(11-23-8-1)12-24-13-19-3-5-21(16-24)25(15-19)14-17-4-6-22-20(10-17)7-9-26-22/h1-2,4,6-11,19,21H,3,5,12-16H2/t19-,21+/m0/s1
• InChIKey: NIMCSTQUTATOKZ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzofuran-5-ylmethyl)-3-(pyridin-3-ylmethyl)-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): -0.053393476
• LogD (pH = 7.4): 1.9994811
• Log P: 2.9977725
• 摩尔折射率: 103.769 cm^3
• 极化性: 41.62361 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.59
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4