(1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 787832
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc2c(OCCO2)cc1)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H27N3O2/c1-2-8-23-19(3-1)15-25-14-18-4-6-20(25)16-24(13-18)12-17-5-7-21-22(11-17)27-10-9-26-21/h1-3,5,7-8,11,18,20H,4,6,9-10,12-16H2/t18-,20+/m0/s1
• InChIKey: MMEMOKAJHYSLKG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34980774
• LogD (pH = 7.4): 1.6090066
• Log P: 2.4332535
• 摩尔折射率: 105.3631 cm^3
• 极化性: 41.500168 Å^3
• 极化表面积: 37.83 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: 1.74
• LOG S: -1.04
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4