N'-cyclooctyl-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]butanediamide

• ChemBase编号: 764456
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: C(=O)(N(CC1CN(CC1)C)CC)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: CCN(C(=O)CCC(=O)NC1CCCCCCC1)CC1CCN(C1)C
• InChI: InChI=1S/C20H37N3O2/c1-3-23(16-17-13-14-22(2)15-17)20(25)12-11-19(24)21-18-9-7-5-4-6-8-10-18/h17-18H,3-16H2,1-2H3,(H,21,24)
• InChIKey: SFLYOWMWQIJHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclooctyl-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclooctyl-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]succinamide
• 别名: N'-cyclooctyl-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.959748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3801149
• LogD (pH = 7.4): 0.24128121
• Log P: 1.7882707
• 摩尔折射率: 102.4056 cm^3
• 极化性: 40.05009 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7