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

• ChemBase编号: 694013
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)COc2cc(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-17-4-2-6-21(10-17)27-16-22(26)25-14-19-7-8-20(25)15-24(13-19)12-18-5-3-9-23-11-18/h2-6,9-11,19-20H,7-8,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: OAQTYSGGFNCELN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methylphenoxy)acetyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09447339
• LogD (pH = 7.4): 1.8253736
• Log P: 2.371395
• 摩尔折射率: 105.5898 cm^3
• 极化性: 41.156765 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: 2.22
• LOG S: -2.46
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5