(2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 863782
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCc1sccc1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)CCc1cccs1
• InChI: InChI=1S/C18H25N5O2S/c1-2-19-18(25)15-10-13(11-23(15)12-16-20-7-8-21-16)22-17(24)6-5-14-4-3-9-26-14/h3-4,7-9,13,15H,2,5-6,10-12H2,1H3,(H,19,25)(H,20,21)(H,22,24)/t13-,15+/m1/s1
• InChIKey: KREFHCPFOVEXLW-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[3-(2-thienyl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.616223
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1744036
• LogD (pH = 7.4): 0.46768218
• Log P: 0.49467453
• 摩尔折射率: 100.5069 cm^3
• 极化性: 38.89278 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.34
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8