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

• ChemBase编号: 579712
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)c1ccoc1
• InChI: InChI=1S/C17H21N3O3S/c1-2-18-17(22)15-8-13(19-16(21)12-5-6-23-11-12)9-20(15)10-14-4-3-7-24-14/h3-7,11,13,15H,2,8-10H2,1H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: YBVUUCADOXERBD-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(3-furoylamino)-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.052601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17971747
• LogD (pH = 7.4): 1.1994356
• Log P: 1.2554896
• 摩尔折射率: 91.9321 cm^3
• 极化性: 35.06895 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.23
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6