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

• ChemBase编号: 703460
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1(C(=O)c2n(ccn2)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccc(o1)C)C(=O)c1nccn1C
• InChI: InChI=1S/C14H18N4O2/c1-9-3-4-12(20-9)10-7-18(8-11(10)15)14(19)13-16-5-6-17(13)2/h3-6,10-11H,7-8,15H2,1-2H3/t10-,11-/m0/s1
• InChIKey: FFGJBURUTWQYIN-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.943716
• LogD (pH = 7.4): -1.4718671
• Log P: -0.116685584
• 摩尔折射率: 74.6201 cm^3
• 极化性: 28.165789 Å^3
• 极化表面积: 77.29 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: 1
• Log P: -0.15
• LOG S: -2.38
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 2