[(3R,4R)-4-[({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 475478
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(ncc(cn1)CNC[C@@H]1[C@H](CNC1)CO)c1cc2c(cc1)cccc2
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N4O/c26-14-20-13-23-12-19(20)11-22-8-15-9-24-21(25-10-15)18-6-5-16-3-1-2-4-17(16)7-18/h1-7,9-10,19-20,22-23,26H,8,11-14H2/t19-,20+/m0/s1
• InChIKey: RTGMLMXGYFFOOB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[({[2-(2-naphthyl)pyrimidin-5-yl]methyl}amino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7055805
• LogD (pH = 7.4): -1.874996
• Log P: 1.6221676
• 摩尔折射率: 114.4077 cm^3
• 极化性: 42.235184 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.05
• LOG S: -1.63
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6