(1R,5R)-6-benzyl-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 403846
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-20-22-10-18(11-23-20)21(26)25-14-17-8-9-19(15-25)24(13-17)12-16-6-4-3-5-7-16/h3-7,10-11,17,19H,2,8-9,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: IANGWLYSQGOOHH-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(2-ethylpyrimidin-5-yl)carbonyl]-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): -0.09518976
• LogD (pH = 7.4): 1.6958522
• Log P: 2.57333
• 摩尔折射率: 103.3295 cm^3
• 极化性: 39.375565 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4