(1S,5R)-3-benzyl-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 456536
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-26-16-21-22-9-19(10-23-21)14-25-13-18-7-8-20(25)15-24(12-18)11-17-5-3-2-4-6-17/h2-6,9-10,18,20H,7-8,11-16H2,1H3/t18-,20+/m0/s1
• InChIKey: COTPTPLFPACVQP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7241263
• LogD (pH = 7.4): 1.3340464
• Log P: 2.3779247
• 摩尔折射率: 104.8269 cm^3
• 极化性: 40.68071 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.74
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6