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

• ChemBase编号: 615829
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(OCCC)cccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-2-13-28-22-9-4-3-7-18(22)14-25-15-19-10-11-21(17-25)26(23(19)27)16-20-8-5-6-12-24-20/h3-9,12,19,21H,2,10-11,13-17H2,1H3/t19-,21+/m0/s1
• InChIKey: PONFSZCNZGEFNB-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-propoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-propoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-propoxybenzyl)-6-(pyridin-2-ylmethyl)-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): 0.96306765
• LogD (pH = 7.4): 2.6178558
• Log P: 2.982244
• 摩尔折射率: 109.8147 cm^3
• 极化性: 43.07451 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: 2.76
• LOG S: -3.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7