[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 623903
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nc(C)cnc1C
• InChI: InChI=1S/C17H31N5O/c1-13-8-18-14(2)17(19-13)22-10-15(16(11-22)12-23)9-21(5)7-6-20(3)4/h8,15-16,23H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: ZCSLSDOUKFDWTF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(3,6-dimethyl-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): -4.1373434
• LogD (pH = 7.4): -2.5421207
• Log P: -0.4239669
• 摩尔折射率: 95.5592 cm^3
• 极化性: 36.405514 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: 0.38
• LOG S: -0.86
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7