(2S,4S)-4-amino-N,N-diethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 711732
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)CN1C(=O)CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)CN1CCCC1=O)N)CC
• InChI: InChI=1S/C15H26N4O3/c1-3-17(4-2)15(22)12-8-11(16)9-19(12)14(21)10-18-7-5-6-13(18)20/h11-12H,3-10,16H2,1-2H3/t11-,12-/m0/s1
• InChIKey: XVUFHDSTKIXORR-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9820642
• LogD (pH = 7.4): -3.7802527
• Log P: -2.0423574
• 摩尔折射率: 82.3139 cm^3
• 极化性: 32.102024 Å^3
• 极化表面积: 86.95 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: 1
• Log P: -1.39
• LOG S: -1.59
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5