4-phenoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 376014
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCCOc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-23(10-6-14-28-22-8-2-1-3-9-22)26-16-19-11-12-21(26)18-25(15-19)17-20-7-4-5-13-24-20/h1-5,7-9,13,19,21H,6,10-12,14-18H2/t19-,21+/m0/s1
• InChIKey: OBZZBCHMAUFRAE-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-phenoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-(4-phenoxybutanoyl)-3-(pyridin-2-ylmethyl)-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): 0.80394024
• LogD (pH = 7.4): 2.2683508
• Log P: 2.4651196
• 摩尔折射率: 109.4808 cm^3
• 极化性: 43.0793 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: 2.66
• LOG S: -2.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7