(1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 712112
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1ncncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-17-21(12-23-16-24-17)22(27)26-14-19-9-10-20(26)15-25(13-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12,16,19-20H,5,8-11,13-15H2,1H3/t19-,20+/m0/s1
• InChIKey: OYFLXURKDGAROO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-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): -0.8001755
• LogD (pH = 7.4): 0.8321781
• Log P: 2.3540068
• 摩尔折射率: 108.0257 cm^3
• 极化性: 41.143948 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: 2.1
• LOG S: -3.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5