(2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 413392
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1sc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)C1CCC1
• InChI: InChI=1S/C18H27N3O2S/c1-3-19-18(23)16-9-14(20-17(22)13-5-4-6-13)10-21(16)11-15-8-7-12(2)24-15/h7-8,13-14,16H,3-6,9-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,16+/m1/s1
• InChIKey: PAHXSFRRRNVPDC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.305842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60768884
• LogD (pH = 7.4): 1.981488
• Log P: 2.1312952
• 摩尔折射率: 95.8047 cm^3
• 极化性: 37.181633 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.55
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6