N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 779405
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C(N1CCCC1)c1cnccc1)cccc2C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C22H26N4O/c1-16-6-4-8-19-17(15-25-20(16)19)9-11-24-22(27)21(26-12-2-3-13-26)18-7-5-10-23-14-18/h4-8,10,14-15,21,25H,2-3,9,11-13H2,1H3,(H,24,27)
• InChIKey: DPTFSIVAYDUYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.423468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0287942
• LogD (pH = 7.4): 2.5774415
• Log P: 2.8347583
• 摩尔折射率: 108.0289 cm^3
• 极化性: 42.762413 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: 2.65
• LOG S: -2.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6