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

• ChemBase编号: 752540
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)COc1cccc(c1C)C
• InChI: InChI=1S/C23H29N3O2/c1-17-6-5-8-22(18(17)2)28-16-23(27)26-13-19-9-10-21(15-26)25(12-19)14-20-7-3-4-11-24-20/h3-8,11,19,21H,9-10,12-16H2,1-2H3/t19-,21-/m1/s1
• InChIKey: MBVVACUUCXZFRT-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.568808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4370235
• LogD (pH = 7.4): 2.8145888
• Log P: 2.9662886
• 摩尔折射率: 110.1088 cm^3
• 极化性: 42.923645 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: 2.68
• LOG S: -2.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5