(1S,5R)-6-(2-phenylethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 742863
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N3/c1-2-4-18(5-3-1)10-13-24-16-20-6-7-21(24)17-23(15-20)14-19-8-11-22-12-9-19/h1-5,8-9,11-12,20-21H,6-7,10,13-17H2/t20-,21+/m0/s1
• InChIKey: JKEYYGNGUSMVOK-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-phenylethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-phenylethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-phenylethyl)-3-(4-pyridinylmethyl)-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): -0.36294127
• LogD (pH = 7.4): 0.9584863
• Log P: 3.1273103
• 摩尔折射率: 99.6829 cm^3
• 极化性: 39.015736 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -1.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5