N-cyclooctyl-4-[3-(diethylamino)pyrrolidin-1-yl]-4-oxobutanamide

• ChemBase编号: 757142
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCC(=O)NC1CCCCCCC1)CC
• InChI: InChI=1S/C20H37N3O2/c1-3-22(4-2)18-14-15-23(16-18)20(25)13-12-19(24)21-17-10-8-6-5-7-9-11-17/h17-18H,3-16H2,1-2H3,(H,21,24)
• InChIKey: UYHDSVJUUPPGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-[3-(diethylamino)pyrrolidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclooctyl-4-[3-(diethylamino)pyrrolidin-1-yl]-4-oxobutanamide
• 别名: N-cyclooctyl-4-[3-(diethylamino)pyrrolidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.820148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3172758
• LogD (pH = 7.4): 0.07166186
• Log P: 2.0275302
• 摩尔折射率: 102.1706 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: 3.57
• LOG S: -4.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7