(2S,4S)-4-amino-N,N-diethyl-1-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 416578
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)c(=O)n(c(cc1)C)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(n(c1=O)CC)C)N)CC
• InChI: InChI=1S/C18H28N4O3/c1-5-20(6-2)18(25)15-10-13(19)11-22(15)17(24)14-9-8-12(4)21(7-3)16(14)23/h8-9,13,15H,5-7,10-11,19H2,1-4H3/t13-,15-/m0/s1
• InChIKey: UEEBRRJCBGHFRW-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.393866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7173858
• LogD (pH = 7.4): -2.515319
• Log P: -0.77774566
• 摩尔折射率: 98.6587 cm^3
• 极化性: 37.11309 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: -0.65
• LOG S: -2.5
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 5