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

• ChemBase编号: 515678
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cscc1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccsc1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C18H23N3O2S2/c1-2-19-18(23)16-8-15(10-21(16)9-14-4-6-25-12-14)20-17(22)7-13-3-5-24-11-13/h3-6,11-12,15-16H,2,7-10H2,1H3,(H,19,23)(H,20,22)/t15-,16-/m0/s1
• InChIKey: RYKUJDBATOKCSZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(thiophen-3-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(thiophen-3-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-thienylacetyl)amino]-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.0092325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59473205
• LogD (pH = 7.4): 1.6769469
• Log P: 1.743412
• 摩尔折射率: 100.7918 cm^3
• 极化性: 38.88216 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.81
• LOG S: -2.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7