(3R,4R)-3-cyclopropyl-4-methyl-1-(9H-purin-6-yl)pyrrolidin-3-ol

• ChemBase编号: 365164
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H17N5O/c1-8-4-18(5-13(8,19)9-2-3-9)12-10-11(15-6-14-10)16-7-17-12/h6-9,19H,2-5H2,1H3,(H,14,15,16,17)/t8-,13+/m1/s1
• InChIKey: OGIJSHAEMBRJTO-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.838664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74012244
• LogD (pH = 7.4): 0.84303504
• Log P: 0.84772646
• 摩尔折射率: 71.4344 cm^3
• 极化性: 27.246069 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.09
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2