[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 491481
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H27N7O/c1-2-22-3-5-23(6-4-22)7-13-8-24(9-14(13)10-25)17-15-16(19-11-18-15)20-12-21-17/h11-14,25H,2-10H2,1H3,(H,18,19,20,21)/t13-,14-/m1/s1
• InChIKey: WQIVZYJOTJPAKV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.872
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4606478
• LogD (pH = 7.4): -1.6675482
• Log P: -0.5699206
• 摩尔折射率: 98.997 cm^3
• 极化性: 37.65646 Å^3
• 极化表面积: 84.41 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: -0.32
• LOG S: -1.75
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5