(2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methoxyfuran-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 566045
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)OC)C1)CC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C20H31N3O4/c1-3-21-19(24)16-11-15(13-23(16)12-14-7-5-4-6-8-14)22-20(25)17-9-10-18(26-2)27-17/h9-10,14-16H,3-8,11-13H2,1-2H3,(H,21,24)(H,22,25)/t15-,16-/m0/s1
• InChIKey: IWBOHVHNQNMPET-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methoxyfuran-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methoxyfuran-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclohexylmethyl)-N-ethyl-4-[(5-methoxy-2-furoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.048572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5686867
• LogD (pH = 7.4): 1.1278918
• Log P: 1.5840392
• 摩尔折射率: 101.7686 cm^3
• 极化性: 39.650616 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7