(1R,5R)-6-(naphthalen-1-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 834871
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c4c(ccc3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(22-12-24-10-11-25-22)27-14-17-8-9-20(16-27)26(13-17)15-19-6-3-5-18-4-1-2-7-21(18)19/h1-7,10-12,17,20H,8-9,13-16H2/t17-,20-/m1/s1
• InChIKey: JYFDMTJRMPRFSY-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(naphthalen-1-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(naphthalen-1-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1-naphthylmethyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64765996
• LogD (pH = 7.4): 1.0675992
• Log P: 2.3528993
• 摩尔折射率: 109.1783 cm^3
• 极化性: 43.301388 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3