(3R,4S)-4-(5-methylfuran-2-yl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 541276
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C15H18N4O2/c1-9-5-18-13(6-17-9)15(20)19-7-11(12(16)8-19)14-4-3-10(2)21-14/h3-6,11-12H,7-8,16H2,1-2H3/t11-,12-/m0/s1
• InChIKey: JGVNJBOAAWNJKV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(5-methylpyrazin-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.342964
• LogD (pH = 7.4): -1.872745
• Log P: -0.5175609
• 摩尔折射率: 77.1971 cm^3
• 极化性: 29.554205 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.57
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2