[(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 321796
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: N1(c2c(nccn2)N(C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1nccnc1N(C)C
• InChI: InChI=1S/C17H30N6O/c1-20(2)16-17(19-5-4-18-16)23-11-14(15(12-23)13-24)10-22-8-6-21(3)7-9-22/h4-5,14-15,24H,6-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: BCZAQDMFXIPOQI-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417401
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0305731
• LogD (pH = 7.4): -1.2772665
• Log P: -0.15573081
• 摩尔折射率: 99.1493 cm^3
• 极化性: 36.972763 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -0.08
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5