1-{6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 743574
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-16(25)19-8-10-21(22-11-19)24-14-18-7-9-20(15-24)23(13-18)12-17-5-3-2-4-6-17/h2-6,8,10-11,18,20H,7,9,12-15H2,1H3/t18-,20-/m1/s1
• InChIKey: FYUOWYKEKZIERF-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.073923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44497538
• LogD (pH = 7.4): 2.226517
• Log P: 3.157401
• 摩尔折射率: 101.5301 cm^3
• 极化性: 38.712345 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: 3.15
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4