N'-[(1-cyclopentylpyrrolidin-3-yl)methyl]-N,N-diethylethanediamide

• ChemBase编号: 653174
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1(CC(CNC(=O)C(=O)N(CC)CC)CC1)C1CCCC1
• Canonical SMILES: CCN(C(=O)C(=O)NCC1CCN(C1)C1CCCC1)CC
• InChI: InChI=1S/C16H29N3O2/c1-3-18(4-2)16(21)15(20)17-11-13-9-10-19(12-13)14-7-5-6-8-14/h13-14H,3-12H2,1-2H3,(H,17,20)
• InChIKey: POPDCMCHYJFOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1-cyclopentylpyrrolidin-3-yl)methyl]-N,N-diethylethanediamide
• IUPAC传统名: N'-[(1-cyclopentylpyrrolidin-3-yl)methyl]-N,N-diethylethanediamide
• 别名: N'-[(1-cyclopentylpyrrolidin-3-yl)methyl]-N,N-diethylethanediamide

理论计算性质

JChem

• Acid pKa: 13.624654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.520722
• LogD (pH = 7.4): -1.6763442
• Log P: 0.9461041
• 摩尔折射率: 84.2528 cm^3
• 极化性: 32.688103 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.66
• LOG S: -2.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6