N-{1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 445662
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H25N3O2/c1-11-5-6-12(2)19-18(11)16(13(3)20-19)9-17(24)22-8-7-15(10-22)21-14(4)23/h5-6,15,20H,7-10H2,1-4H3,(H,21,23)
• InChIKey: XOOZQNHBDPEASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.754843
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5466343
• LogD (pH = 7.4): 1.5466343
• Log P: 1.5466344
• 摩尔折射率: 95.26 cm^3
• 极化性: 37.23993 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.28
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3