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

• ChemBase编号: 738477
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccn(c(=O)c1)CC)N)CC
• InChI: InChI=1S/C17H26N4O3/c1-4-19(5-2)17(24)14-10-13(18)11-21(14)16(23)12-7-8-20(6-3)15(22)9-12/h7-9,13-14H,4-6,10-11,18H2,1-3H3/t13-,14-/m0/s1
• InChIKey: DFDIBJUERJRIPU-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.393974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.071648
• LogD (pH = 7.4): -2.8695817
• Log P: -1.1320076
• 摩尔折射率: 92.7645 cm^3
• 极化性: 35.276993 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: -1.37
• LOG S: -1.78
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 5