1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 565004
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2ncccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-9-6-17(7-10-21)13-24-14-18-5-8-20(16-24)25(15-18)22(26)12-19-4-2-3-11-23-19/h2-4,6-7,9-11,18,20H,5,8,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: PRIMZXRIVLJYNX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-yl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(pyridin-2-ylacetyl)-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): -0.20143947
• LogD (pH = 7.4): 1.5913292
• Log P: 2.403589
• 摩尔折射率: 105.3996 cm^3
• 极化性: 41.231815 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5