(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 730609
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O/c24-20-18-8-9-19(23(20)13-16-5-2-1-3-6-16)15-22(14-18)12-17-7-4-10-21-11-17/h1-7,10-11,18-19H,8-9,12-15H2/t18-,19+/m0/s1
• InChIKey: NKQYYQZNTWKZOG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.025242835
• LogD (pH = 7.4): 1.7222781
• Log P: 2.179113
• 摩尔折射率: 94.6011 cm^3
• 极化性: 36.880527 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4