(2S,4S)-4-amino-N-ethyl-1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 388092
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(n(c1=O)C)C(C)C)N
• InChI: InChI=1S/C17H26N4O3/c1-5-19-15(22)14-8-11(18)9-21(14)17(24)12-6-7-13(10(2)3)20(4)16(12)23/h6-7,10-11,14H,5,8-9,18H2,1-4H3,(H,19,22)/t11-,14-/m0/s1
• InChIKey: YKDZPZPHYWCOAT-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7671833
• LogD (pH = 7.4): -2.5651197
• Log P: -0.8275424
• 摩尔折射率: 93.2604 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.14
• LOG S: -1.98
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 4