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

• ChemBase编号: 659021
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[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)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-13-8-9-21(28-13)18-11-25(12-20(18)24-15(3)26)22(27)10-17-14(2)23-19-7-5-4-6-16(17)19/h4-9,18,20,23H,10-12H2,1-3H3,(H,24,26)/t18-,20-/m1/s1
• InChIKey: BHUVTGDAJKFFEJ-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351034
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4978987
• LogD (pH = 7.4): 1.4978988
• Log P: 1.4978988
• 摩尔折射率: 107.0228 cm^3
• 极化性: 41.93 Å^3
• 极化表面积: 78.34 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4