(2S,4S)-4-(3-ethoxypropanamido)-N-ethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 692616
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)c2cnc(cc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccc(nc1)C)C(=O)NCC
• InChI: InChI=1S/C19H28N4O4/c1-4-20-18(25)16-10-15(22-17(24)8-9-27-5-2)12-23(16)19(26)14-7-6-13(3)21-11-14/h6-7,11,15-16H,4-5,8-10,12H2,1-3H3,(H,20,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: QOWBEVBEPAUDTQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-ethoxypropanamido)-N-ethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3-ethoxypropanamido)-N-ethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-ethoxypropanoyl)amino]-N-ethyl-1-[(6-methylpyridin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.762569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99020976
• LogD (pH = 7.4): -0.9621893
• Log P: -0.96181923
• 摩尔折射率: 100.5234 cm^3
• 极化性: 38.56928 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.75
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8