(2S,4R)-4-amino-N,N-diethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 855433
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1nc(C(=O)N2CCCC2)cnc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1cncc(n1)C(=O)N1CCCC1)N)CC
• InChI: InChI=1S/C18H28N6O2/c1-3-22(4-2)18(26)15-9-13(19)12-24(15)16-11-20-10-14(21-16)17(25)23-7-5-6-8-23/h10-11,13,15H,3-9,12,19H2,1-2H3/t13-,15+/m1/s1
• InChIKey: MWKFJIZGDFMXEX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.454254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4725113
• LogD (pH = 7.4): -2.6213586
• Log P: -0.47477436
• 摩尔折射率: 99.9862 cm^3
• 极化性: 37.76751 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.14
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5