(2S,4S)-N-ethyl-4-(3-methoxypropanamido)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 502403
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1(C(=O)c2cnc(nc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCOC
• Canonical SMILES: COCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cnc(nc1)C)C(=O)NCC
• InChI: InChI=1S/C17H25N5O4/c1-4-18-16(24)14-7-13(21-15(23)5-6-26-3)10-22(14)17(25)12-8-19-11(2)20-9-12/h8-9,13-14H,4-7,10H2,1-3H3,(H,18,24)(H,21,23)/t13-,14-/m0/s1
• InChIKey: DRLZMSQIHBQDJN-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(3-methoxypropanamido)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(3-methoxypropanamido)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-methoxypropanoyl)amino]-1-[(2-methylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.542631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7042913
• LogD (pH = 7.4): -1.7042735
• Log P: -1.7042732
• 摩尔折射率: 94.6289 cm^3
• 极化性: 35.8931 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.32
• LOG S: -0.32
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 7