(2S,4S)-4-[2-(2,4-dioxoimidazolidin-1-yl)acetamido]-N-ethyl-1-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 703176
• 分子式: C17H23N5O5
• 平均质量: 377.39502
• 单一同位素质量: 377.16991886
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@H]1C[C@H](N(Cc2occc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C17H23N5O5/c1-2-18-16(25)13-6-11(7-21(13)8-12-4-3-5-27-12)19-14(23)9-22-10-15(24)20-17(22)26/h3-5,11,13H,2,6-10H2,1H3,(H,18,25)(H,19,23)(H,20,24,26)/t11-,13-/m0/s1
• InChIKey: CHBWGTWNLOHUQE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(2,4-dioxoimidazolidin-1-yl)acetamido]-N-ethyl-1-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(2,4-dioxoimidazolidin-1-yl)acetamido]-N-ethyl-1-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(2,4-dioxoimidazolidin-1-yl)acetyl]amino}-N-ethyl-1-(2-furylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.617981
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.012766
• LogD (pH = 7.4): -2.1554697
• Log P: -2.1167805
• 摩尔折射率: 93.6329 cm^3
• 极化性: 36.202576 Å^3
• 极化表面积: 123.99 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: 6
• 质子供体: 3
• Log P: -2.21
• LOG S: -1.37
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 7