(1S,5R)-3-[2-(benzyloxy)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 723175
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)CCOCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22-19-9-10-21(25(22)15-20-8-4-5-11-23-20)16-24(14-19)12-13-27-17-18-6-2-1-3-7-18/h1-8,11,19,21H,9-10,12-17H2/t19-,21+/m0/s1
• InChIKey: WMYFKFNNIYMXGA-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(benzyloxy)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(benzyloxy)ethyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14473875
• LogD (pH = 7.4): 1.6113214
• Log P: 2.2136095
• 摩尔折射率: 105.1224 cm^3
• 极化性: 41.24647 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7