(2S,4S)-N-ethyl-4-[2-(propan-2-ylsulfanyl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 551103
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC(C)C)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)CSC(C)C
• InChI: InChI=1S/C17H27N3O2S2/c1-4-18-17(22)15-7-14(19-16(21)11-24-12(2)3)9-20(15)8-13-5-6-23-10-13/h5-6,10,12,14-15H,4,7-9,11H2,1-3H3,(H,18,22)(H,19,21)/t14-,15-/m0/s1
• InChIKey: BBRMQAUBRFDNKP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(propan-2-ylsulfanyl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(isopropylsulfanyl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(isopropylthio)acetyl]amino}-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.039853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41397065
• LogD (pH = 7.4): 1.2721075
• Log P: 1.3080319
• 摩尔折射率: 100.7101 cm^3
• 极化性: 39.21176 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8