[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 314553
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H24N6O2/c1-20(3-4-23-2)5-11-6-21(7-12(11)8-22)15-13-14(17-9-16-13)18-10-19-15/h9-12,22H,3-8H2,1-2H3,(H,16,17,18,19)/t11-,12-/m1/s1
• InChIKey: JVOQNDFFAIKQRI-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.903898
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9167895
• LogD (pH = 7.4): -2.2345862
• Log P: -0.9617357
• 摩尔折射率: 89.2418 cm^3
• 极化性: 33.882988 Å^3
• 极化表面积: 90.4 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: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -0.98
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 7