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

• ChemBase编号: 615835
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: [nH]1c2c(c(c1)CCNC(=O)CC1CNCC1)cccc2C
• Canonical SMILES: O=C(CC1CNCC1)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C17H23N3O/c1-12-3-2-4-15-14(11-20-17(12)15)6-8-19-16(21)9-13-5-7-18-10-13/h2-4,11,13,18,20H,5-10H2,1H3,(H,19,21)
• InChIKey: DVOUPIYPPOSLRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.04813
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.4964365
• LogD (pH = 7.4): -1.4040202
• Log P: 1.7442698
• 摩尔折射率: 85.1866 cm^3
• 极化性: 34.066017 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.6
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5