N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-methyl-2-(methylamino)propanamide

• ChemBase编号: 512889
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: N1(CC(CNC(=O)C(NC)(C)C)CC1)C1CCCCCC1
• Canonical SMILES: CNC(C(=O)NCC1CCN(C1)C1CCCCCC1)(C)C
• InChI: InChI=1S/C17H33N3O/c1-17(2,18-3)16(21)19-12-14-10-11-20(13-14)15-8-6-4-5-7-9-15/h14-15,18H,4-13H2,1-3H3,(H,19,21)
• InChIKey: LFWONFCQLOYKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-methyl-2-(methylamino)propanamide
• IUPAC传统名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-methyl-2-(methylamino)propanamide
• 别名: N~1~-[(1-cycloheptylpyrrolidin-3-yl)methyl]-N~2~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 16.019428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.509805
• LogD (pH = 7.4): -2.5054414
• Log P: 2.0316026
• 摩尔折射率: 87.8886 cm^3
• 极化性: 34.849754 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.2
• LOG S: -3.23
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5