(1S,5R)-6-benzyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 584488
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N3/c1-2-4-17(5-3-1)14-23-15-19-6-7-20(23)16-22(13-19)12-18-8-10-21-11-9-18/h1-5,8-11,19-20H,6-7,12-16H2/t19-,20+/m0/s1
• InChIKey: QETMXNZAKPHHHV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-(pyridin-4-ylmethyl)-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): -0.3932174
• LogD (pH = 7.4): 1.7406992
• Log P: 2.838649
• 摩尔折射率: 94.9279 cm^3
• 极化性: 37.246536 Å^3
• 极化表面积: 19.37 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: 2.08
• LOG S: -0.91
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4