N-[(3S,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 559977
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1n(ccn1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1nccn1C
• InChI: InChI=1S/C16H22N4O2/c1-11-4-5-15(22-11)13-8-20(9-14(13)18-12(2)21)10-16-17-6-7-19(16)3/h4-7,13-14H,8-10H2,1-3H3,(H,18,21)/t13-,14-/m1/s1
• InChIKey: TVVBMLKIKPWOQT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.175802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2438514
• LogD (pH = 7.4): -0.0713914
• Log P: 0.04118693
• 摩尔折射率: 83.5846 cm^3
• 极化性: 32.035065 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.08
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4