(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-[4-(9H-purin-6-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 410946
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12c(N3CCN([C@@H]4[C@H](CN(C4)Cc4oc(cc4)C)O)CC3)ncnc1[nH]cn2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H25N7O2/c1-13-2-3-14(28-13)8-24-9-15(16(27)10-24)25-4-6-26(7-5-25)19-17-18(21-11-20-17)22-12-23-19/h2-3,11-12,15-16,27H,4-10H2,1H3,(H,20,21,22,23)/t15-,16-/m0/s1
• InChIKey: XPIBZSPXOIOWDG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-[4-(9H-purin-6-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-[4-(9H-purin-6-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-methyl-2-furyl)methyl]-4-[4-(9H-purin-6-yl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 7.294654
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2578404
• LogD (pH = 7.4): -0.76164824
• Log P: -0.5191056
• 摩尔折射率: 106.2136 cm^3
• 极化性: 40.36861 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.58
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4