(2S,4S)-N-ethyl-4-(3-methoxypropanamido)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 829984
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: N1(C(=O)Cn2nc(cc2)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)Cn1ccc(n1)C)C(=O)NCC
• InChI: InChI=1S/C17H27N5O4/c1-4-18-17(25)14-9-13(19-15(23)6-8-26-3)10-22(14)16(24)11-21-7-5-12(2)20-21/h5,7,13-14H,4,6,8-11H2,1-3H3,(H,18,25)(H,19,23)/t13-,14-/m0/s1
• InChIKey: BLURFMQHZMSBAI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(3-methoxypropanamido)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(3-methoxypropanamido)-1-[2-(3-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-methoxypropanoyl)amino]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.891308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.85358
• LogD (pH = 7.4): -1.8527055
• Log P: -1.8526943
• 摩尔折射率: 105.6635 cm^3
• 极化性: 36.52828 Å^3
• 极化表面积: 105.56 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: -1.21
• LOG S: -2.14
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8