2-methyl-2-(methylamino)-N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 753243
• 分子式: C19H38N4O
• 平均质量: 338.53122
• 单一同位素质量: 338.30456186
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(CNC(=O)C(NC)(C)C)CC1
• Canonical SMILES: CNC(C(=O)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C)(C)C
• InChI: InChI=1S/C19H38N4O/c1-17(2)10-15(11-18(3,4)22-17)23-9-8-14(13-23)12-21-16(24)19(5,6)20-7/h14-15,20,22H,8-13H2,1-7H3,(H,21,24)
• InChIKey: PMDDDNFDDIUZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(methylamino)-N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-2-(methylamino)-N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: N~2~,2-dimethyl-N~1~-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}alaninamide

理论计算性质

JChem

• Acid pKa: 16.032719
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -8.456927
• LogD (pH = 7.4): -5.103943
• Log P: 0.8258249
• 摩尔折射率: 100.5438 cm^3
• 极化性: 40.062817 Å^3
• 极化表面积: 56.4 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: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.24
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 5