(2S,4R)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 736457
• 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](NC(=O)c2cc(sc2)C)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1csc(c1)C
• InChI: InChI=1S/C18H23N3O2S2/c1-3-19-18(23)16-7-15(9-21(16)8-13-4-5-24-10-13)20-17(22)14-6-12(2)25-11-14/h4-6,10-11,15-16H,3,7-9H2,1-2H3,(H,19,23)(H,20,22)/t15-,16+/m1/s1
• InChIKey: IUOPXSGQCPXQTG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[(5-methyl-3-thienyl)carbonyl]amino}-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.822287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4526091
• LogD (pH = 7.4): 2.3670998
• Log P: 2.4091074
• 摩尔折射率: 101.7967 cm^3
• 极化性: 38.607693 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: 1.44
• LOG S: -3.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6