(1S,5R)-6-(2-methylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 699190
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2cnc(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-17-23-12-20(13-24-17)22(27)26-15-19-9-10-21(26)16-25(14-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12-13,19,21H,5,8-11,14-16H2,1H3/t19-,21+/m0/s1
• InChIKey: VZCRXWDTSDSTHG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methylpyrimidin-5-yl)carbonyl]-3-(3-phenylpropyl)-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): -0.59938145
• LogD (pH = 7.4): 1.0855914
• Log P: 2.6188989
• 摩尔折射率: 108.0586 cm^3
• 极化性: 41.14478 Å^3
• 极化表面积: 49.33 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: 1.92
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5