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

• ChemBase编号: 588054
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCn1c(ncc1)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-17(25-12)15-10-22(11-16(15)20-14(3)23)18(24)6-8-21-9-7-19-13(21)2/h4-5,7,9,15-16H,6,8,10-11H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: PJFSEPONMZWASP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.173424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5073761
• LogD (pH = 7.4): -0.73862034
• Log P: -0.494906
• 摩尔折射率: 92.5552 cm^3
• 极化性: 35.434895 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.04
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5