(2S,4S)-N,N-diethyl-4-(2-methylpropanamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 724992
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C(C)C)C1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)C(C)C)CC
• InChI: InChI=1S/C18H29N3O2S/c1-5-20(6-2)18(23)16-10-14(19-17(22)13(3)4)11-21(16)12-15-8-7-9-24-15/h7-9,13-14,16H,5-6,10-12H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
• InChIKey: PLECVQYZVFERLK-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(2-methylpropanamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(2-methylpropanamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-(isobutyrylamino)-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.680932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5026505
• LogD (pH = 7.4): 1.9165137
• Log P: 2.0850759
• 摩尔折射率: 97.5949 cm^3
• 极化性: 37.983017 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7