N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-indol-3-yl)butanamide

• ChemBase编号: 437863
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1c[nH]c2c1cccc2)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-21(2,3)14-24-13-16(11-20(24)26)23-19(25)10-6-7-15-12-22-18-9-5-4-8-17(15)18/h4-5,8-9,12,16,22H,6-7,10-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: YGDPHRWUIGAGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-indol-3-yl)butanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-indol-3-yl)butanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-indol-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.73398
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8815784
• LogD (pH = 7.4): 2.8815787
• Log P: 2.8815787
• 摩尔折射率: 102.6161 cm^3
• 极化性: 41.16769 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.91
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7