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

• ChemBase编号: 458880
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H22N4O3/c1-11-4-7-19(27-11)15-9-24(10-18(15)23-13(3)25)20(26)14-5-6-16-17(8-14)22-12(2)21-16/h4-8,15,18H,9-10H2,1-3H3,(H,21,22)(H,23,25)/t15-,18-/m1/s1
• InChIKey: NNCCJBJDAQSFHC-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.202316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34718975
• LogD (pH = 7.4): 0.6235905
• Log P: 0.628733
• 摩尔折射率: 100.0864 cm^3
• 极化性: 38.99731 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3