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

• ChemBase编号: 588697
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1nc2c([nH]1)cccc2)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-13-7-8-19(28-13)15-11-25(12-18(15)22-14(2)26)21(27)10-9-20-23-16-5-3-4-6-17(16)24-20/h3-8,15,18H,9-12H2,1-2H3,(H,22,26)(H,23,24)/t15-,18-/m1/s1
• InChIKey: TYOJMCZRDVNXBE-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5623181
• LogD (pH = 7.4): 0.7920113
• Log P: 0.7960128
• 摩尔折射率: 103.7235 cm^3
• 极化性: 41.127655 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 2.02
• LOG S: -3.7
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5