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

• ChemBase编号: 614305
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)C2CCC2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)OC)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCC1)NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C18H25N3O5/c1-3-19-16(22)13-9-12(10-21(13)18(24)11-5-4-6-11)20-17(23)14-7-8-15(25-2)26-14/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,22)(H,20,23)/t12-,13-/m0/s1
• InChIKey: LIFYKHXANYPQMJ-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.078985
• LogD (pH = 7.4): -0.078984916
• Log P: -0.07898482
• 摩尔折射率: 92.295 cm^3
• 极化性: 35.736 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.11
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6