(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(9H-purin-6-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 524538
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2c3c([nH]cn3)ncn2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H23N7O2/c1-3-19-18(26)14-6-12(7-25(14)8-13-5-4-11(2)27-13)24-17-15-16(21-9-20-15)22-10-23-17/h4-5,9-10,12,14H,3,6-8H2,1-2H3,(H,19,26)(H2,20,21,22,23,24)/t12-,14-/m0/s1
• InChIKey: XLLPQWWJIKSRJO-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[(9H-purin-6-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(9H-purin-6-ylamino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-(9H-purin-6-ylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.040865
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4135053
• LogD (pH = 7.4): -0.1069078
• Log P: 0.18529983
• 摩尔折射率: 102.129 cm^3
• 极化性: 38.32865 Å^3
• 极化表面积: 111.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 111.97 Å^2
• 可自由旋转的化学键: 6