(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 500571
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cscc1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C19H25N3O3S/c1-3-20-19(24)17-9-15(21-18(23)8-14-6-7-26-12-14)10-22(17)11-16-5-4-13(2)25-16/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,20,24)(H,21,23)/t15-,17-/m0/s1
• InChIKey: KYSLDCFVHPHSSE-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(3-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.787986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2032834
• LogD (pH = 7.4): 1.1737789
• Log P: 1.222778
• 摩尔折射率: 101.2266 cm^3
• 极化性: 38.863476 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7