(1S,5R)-N-(4-ethoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 694442
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)Nc2ccc(cc2)OCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-2-28-21-10-7-18(8-11-21)24-22(27)26-14-17-6-9-20(26)16-25(13-17)15-19-5-3-4-12-23-19/h3-5,7-8,10-12,17,20H,2,6,9,13-16H2,1H3,(H,24,27)/t17-,20+/m0/s1
• InChIKey: RFVHDCTXLAWRFD-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-ethoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-ethoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(4-ethoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.997855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.896216
• LogD (pH = 7.4): 2.3429713
• Log P: 2.5293777
• 摩尔折射率: 110.4079 cm^3
• 极化性: 42.353947 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.97
• LOG S: -2.36
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5