N-[(3S,4R)-4-(4-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 638949
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H20N6O2/c1-11(25)23-15-8-24(18-16-17(20-9-19-16)21-10-22-18)7-14(15)12-3-5-13(26-2)6-4-12/h3-6,9-10,14-15H,7-8H2,1-2H3,(H,23,25)(H,19,20,21,22)/t14-,15+/m0/s1
• InChIKey: MWCPZNRGUUZGQU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.839267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7225016
• LogD (pH = 7.4): 0.82674354
• Log P: 0.831478
• 摩尔折射率: 97.2623 cm^3
• 极化性: 36.991028 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4