N-cyclooctyl-2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}acetamide

• ChemBase编号: 830074
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: N1(C(CN(CC(=O)NC2CCCCCCC2)C)CCC1)C
• Canonical SMILES: CN(CC1CCCN1C)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C17H33N3O/c1-19(13-16-11-8-12-20(16)2)14-17(21)18-15-9-6-4-3-5-7-10-15/h15-16H,3-14H2,1-2H3,(H,18,21)
• InChIKey: CUEGWCOJOSIHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-cyclooctyl-2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}acetamide
• 别名: N-cyclooctyl-2-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 16.011847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0080695
• LogD (pH = 7.4): 0.5946052
• Log P: 2.257503
• 摩尔折射率: 88.2381 cm^3
• 极化性: 34.849754 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.37
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5