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

• ChemBase编号: 751272
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1)Cc1ncccc1
• Canonical SMILES: c1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-2-8-22(9-3-1)26-14-6-13-25-16-19-10-11-21(25)18-24(15-19)17-20-7-4-5-12-23-20/h1-5,7-9,12,19,21H,6,10-11,13-18H2/t19-,21+/m0/s1
• InChIKey: ZODAOQBINDJDAU-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41911855
• LogD (pH = 7.4): 1.1190059
• Log P: 2.899657
• 摩尔折射率: 105.2107 cm^3
• 极化性: 41.583935 Å^3
• 极化表面积: 28.6 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: 2.84
• LOG S: -1.88
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7