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

• ChemBase编号: 632227
• 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)Cc1cnccc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H27N3O2/c1-2-18(11-23-7-1)12-24-13-19-3-5-20(16-24)25(15-19)14-17-4-6-21-22(10-17)27-9-8-26-21/h1-2,4,6-7,10-11,19-20H,3,5,8-9,12-16H2/t19-,20+/m0/s1
• InChIKey: AENIDZKKXJKSCW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3-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): -0.67508745
• LogD (pH = 7.4): 1.3640329
• Log P: 2.3517816
• 摩尔折射率: 105.8853 cm^3
• 极化性: 41.499313 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