2-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase编号: 463740
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H22N4O2/c24-19(25)17-4-2-1-3-15(17)12-22-10-14-5-6-16(22)13-23(11-14)18-9-20-7-8-21-18/h1-4,7-9,14,16H,5-6,10-13H2,(H,24,25)/t14-,16-/m1/s1
• InChIKey: OXUOZLXCOKDLAL-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 2-{[(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7232163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67572075
• LogD (pH = 7.4): -0.79036254
• Log P: -0.6756423
• 摩尔折射率: 96.2266 cm^3
• 极化性: 36.393867 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.53
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4