N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 358795
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(20(25-12-3-4-13-25)17-6-5-10-22-14-17)23-11-9-16-15-24-19-8-2-1-7-18(16)19/h1-2,5-8,10,14-15,20,24H,3-4,9,11-13H2,(H,23,26)
• InChIKey: OVWCMQHAYWFYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.33175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52281857
• LogD (pH = 7.4): 2.0674522
• Log P: 2.321337
• 摩尔折射率: 102.9877 cm^3
• 极化性: 40.99614 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6