1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 787383
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O/c25-21(11-18-7-4-10-22-12-18)24-15-19-8-9-20(24)16-23(14-19)13-17-5-2-1-3-6-17/h1-7,10,12,19-20H,8-9,11,13-16H2/t19-,20+/m0/s1
• InChIKey: YLXTUYVVHBRZPA-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-(pyridin-3-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8319966
• LogD (pH = 7.4): 0.9756347
• Log P: 2.17541
• 摩尔折射率: 99.3084 cm^3
• 极化性: 38.726173 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: 2.13
• LOG S: -2.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4