[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 461939
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)c1nccnc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nccnc1
• InChI: InChI=1S/C15H27N5O/c1-18(2)6-7-19(3)9-13-10-20(11-14(13)12-21)15-8-16-4-5-17-15/h4-5,8,13-14,21H,6-7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: PWJRGVWTAXGCHL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2-pyrazinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3996096
• LogD (pH = 7.4): -2.804855
• Log P: -0.68670726
• 摩尔折射率: 86.3762 cm^3
• 极化性: 32.87527 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: 0.13
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7