(1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 560257
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O2/c1-2-17(9-22-7-1)10-23-11-18-3-5-19(14-23)24(13-18)12-16-4-6-20-21(8-16)26-15-25-20/h1-2,4,6-9,18-19H,3,5,10-15H2/t18-,19+/m0/s1
• InChIKey: TXHAYCATESSSAB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-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): -0.56175673
• LogD (pH = 7.4): 1.4759967
• Log P: 2.4618824
• 摩尔折射率: 100.6948 cm^3
• 极化性: 39.653065 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: 1.94
• LOG S: -1.11
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4