(3R,4S)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine

• ChemBase编号: 400134
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O/c1-23-11-4-2-3-10(5-11)12-6-22(7-13(12)17)16-14-15(19-8-18-14)20-9-21-16/h2-5,8-9,12-13H,6-7,17H2,1H3,(H,18,19,20,21)/t12-,13+/m1/s1
• InChIKey: AYKARLAIKYRSKC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.02452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9857012
• LogD (pH = 7.4): -1.1046367
• Log P: 0.5461126
• 摩尔折射率: 87.8185 cm^3
• 极化性: 33.535233 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -1.86
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3