(2S,4S)-4-amino-N,N-diethyl-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 479700
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)C(=O)c2n(ccc2)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C(=O)c1cccn1C)N)CC
• InChI: InChI=1S/C16H24N4O3/c1-4-19(5-2)15(22)13-9-11(17)10-20(13)16(23)14(21)12-7-6-8-18(12)3/h6-8,11,13H,4-5,9-10,17H2,1-3H3/t11-,13-/m0/s1
• InChIKey: AGCOZIHKYVVUCV-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.38952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3433993
• LogD (pH = 7.4): -2.00032
• Log P: -0.45035863
• 摩尔折射率: 86.8634 cm^3
• 极化性: 33.35588 Å^3
• 极化表面积: 88.64 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: -1.82
• LOG S: -1.29
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 5