5-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 695667
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(N2[C@@H]3CC[C@H]2CNCC3)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C20H24N4O3/c1-2-27-18-6-3-13(11-16(18)19(25)26)17-8-10-22-20(23-17)24-14-4-5-15(24)12-21-9-7-14/h3,6,8,10-11,14-15,21H,2,4-5,7,9,12H2,1H3,(H,25,26)/t14-,15+/m1/s1
• InChIKey: YAMQKCRWZHIRPE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6015186
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.29978317
• LogD (pH = 7.4): 0.3018376
• Log P: 0.30323133
• 摩尔折射率: 102.8313 cm^3
• 极化性: 40.268036 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.56
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5