2-[2-methyl-3-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 634641
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(c(c2c1cccc2)CNCCCN1CCCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCN1CCCC1
• InChI: InChI=1S/C19H28N4O/c1-15-17(13-21-9-6-12-22-10-4-5-11-22)16-7-2-3-8-18(16)23(15)14-19(20)24/h2-3,7-8,21H,4-6,9-14H2,1H3,(H2,20,24)
• InChIKey: CWTJNPMASZSNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-(2-methyl-3-{[(3-pyrrolidin-1-ylpropyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.32305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.717225
• LogD (pH = 7.4): -2.4243224
• Log P: 1.2090365
• 摩尔折射率: 98.7712 cm^3
• 极化性: 39.274292 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.56
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 8