(3S,4S)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol

• ChemBase编号: 443432
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c12c(N3C[C@@H]([C@](CC3)(O)C)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H15N5O2/c1-11(18)2-3-16(4-7(11)17)10-8-9(13-5-12-8)14-6-15-10/h5-7,17-18H,2-4H2,1H3,(H,12,13,14,15)/t7-,11-/m0/s1
• InChIKey: FNQFRGDEAVIQEH-CPCISQLKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 9.8388815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7939481
• LogD (pH = 7.4): -0.6904131
• Log P: -0.6857013
• 摩尔折射率: 65.7871 cm^3
• 极化性: 24.948559 Å^3
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -2.5
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 1