(2S,4R)-N-ethyl-4-[3-(ethylsulfanyl)propanamido]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 672557
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCSCC
• Canonical SMILES: CCSCCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccco1)C(=O)NCC
• InChI: InChI=1S/C17H25N3O4S/c1-3-18-16(22)13-10-12(19-15(21)7-9-25-4-2)11-20(13)17(23)14-6-5-8-24-14/h5-6,8,12-13H,3-4,7,9-11H2,1-2H3,(H,18,22)(H,19,21)/t12-,13+/m1/s1
• InChIKey: CEKCFGOLBGOESI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[3-(ethylsulfanyl)propanamido]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[3-(ethylsulfanyl)propanamido]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[3-(ethylthio)propanoyl]amino}-1-(2-furoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.590289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07620377
• LogD (pH = 7.4): 0.07620381
• Log P: 0.07620384
• 摩尔折射率: 96.4573 cm^3
• 极化性: 36.960236 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.99
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8