(1S,5R)-6-benzyl-3-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 623488
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)CC)Cc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-20-22-10-17(11-23-20)12-24-14-18-8-9-19(15-24)25(21(18)26)13-16-6-4-3-5-7-16/h3-7,10-11,18-19H,2,8-9,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: MIFVZTWWIFJOQP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2-ethylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-ethyl-5-pyrimidinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9761378
• LogD (pH = 7.4): 2.4379756
• Log P: 2.631901
• 摩尔折射率: 102.6736 cm^3
• 极化性: 39.587574 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: 1.54
• LOG S: -3.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5