N'-cyclopentyl-N-{3-[ethyl(methyl)amino]-2-methylpropyl}butanediamide

• ChemBase编号: 578572
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCC(CN(CC)C)C
• Canonical SMILES: CCN(CC(CNC(=O)CCC(=O)NC1CCCC1)C)C
• InChI: InChI=1S/C16H31N3O2/c1-4-19(3)12-13(2)11-17-15(20)9-10-16(21)18-14-7-5-6-8-14/h13-14H,4-12H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: RSYDKMLLUTZAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-{3-[ethyl(methyl)amino]-2-methylpropyl}butanediamide
• IUPAC传统名: N'-cyclopentyl-N-{3-[ethyl(methyl)amino]-2-methylpropyl}succinamide
• 别名: N-cyclopentyl-N'-{3-[ethyl(methyl)amino]-2-methylpropyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.591209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7326179
• LogD (pH = 7.4): -1.6622447
• Log P: 0.7044216
• 摩尔折射率: 85.4375 cm^3
• 极化性: 33.41371 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9