(2S,4S)-N-ethyl-4-(furan-3-amido)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 595265
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(C(=O)Cc2cscc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccsc1)NC(=O)c1ccoc1
• InChI: InChI=1S/C18H21N3O4S/c1-2-19-18(24)15-8-14(20-17(23)13-3-5-25-10-13)9-21(15)16(22)7-12-4-6-26-11-12/h3-6,10-11,14-15H,2,7-9H2,1H3,(H,19,24)(H,20,23)/t14-,15-/m0/s1
• InChIKey: AURQUGSGKJMDDQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-3-amido)-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(3-furoylamino)-1-(3-thienylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.041777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45981115
• LogD (pH = 7.4): 0.45981112
• Log P: 0.4598112
• 摩尔折射率: 96.5285 cm^3
• 极化性: 36.648422 Å^3
• 极化表面积: 91.65 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: 0.77
• LOG S: -2.6
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6