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

• ChemBase编号: 541409
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1c[nH]c2c1cccc2)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-14-7-9-21(28-14)18-12-25(13-20(18)24-15(2)26)22(27)10-8-16-11-23-19-6-4-3-5-17(16)19/h3-7,9,11,18,20,23H,8,10,12-13H2,1-2H3,(H,24,26)/t18-,20-/m1/s1
• InChIKey: ODTGZXJJGMEHCR-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282414
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.742906
• LogD (pH = 7.4): 1.7429061
• Log P: 1.7429061
• 摩尔折射率: 106.4741 cm^3
• 极化性: 42.010426 Å^3
• 极化表面积: 78.34 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.17
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 5