1-{4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 503111
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C19H20N4O4/c1-11-2-7-16(27-11)14-8-22(9-15(14)20)18(25)12-3-5-13(6-4-12)23-10-17(24)21-19(23)26/h2-7,14-15H,8-10,20H2,1H3,(H,21,24,26)/t14-,15-/m0/s1
• InChIKey: ZVPWNBSZUGUBCY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.234459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9657469
• LogD (pH = 7.4): -1.5029747
• Log P: -0.59596723
• 摩尔折射率: 96.9538 cm^3
• 极化性: 36.812744 Å^3
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.73
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 3