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

• ChemBase编号: 400951
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCCC1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-24(15-16-25-14-10-18-7-2-3-9-20(18)25)22(27)21(26-12-4-5-13-26)19-8-6-11-23-17-19/h2-3,6-11,14,17,21H,4-5,12-13,15-16H2,1H3
• InChIKey: OWLHDLPBPGDCTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65808475
• LogD (pH = 7.4): 2.2540886
• Log P: 2.5572758
• 摩尔折射率: 107.5025 cm^3
• 极化性: 42.843235 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.49
• LOG S: -2.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6