(2S,4R)-4-amino-N-ethyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 428226
• 分子式: C16H32N4O
• 平均质量: 296.45148
• 单一同位素质量: 296.25761166
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1CC(C)(C)NC(C1)(C)C)N
• InChI: InChI=1S/C16H32N4O/c1-6-18-14(21)13-7-11(17)10-20(13)12-8-15(2,3)19-16(4,5)9-12/h11-13,19H,6-10,17H2,1-5H3,(H,18,21)/t11-,13+/m1/s1
• InChIKey: QLNKQTJCENVNDB-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036272
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.478868
• LogD (pH = 7.4): -5.008772
• Log P: -0.15706989
• 摩尔折射率: 86.0723 cm^3
• 极化性: 34.53149 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.14
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3