1-{4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 538939
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H20N4O3/c18-14-8-20(7-13(14)10-1-2-10)16(23)11-3-5-12(6-4-11)21-9-15(22)19-17(21)24/h3-6,10,13-14H,1-2,7-9,18H2,(H,19,22,24)/t13-,14+/m1/s1
• InChIKey: DYNAPHWWZMUYEC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.902588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3497849
• LogD (pH = 7.4): -2.3443477
• Log P: -1.1768398
• 摩尔折射率: 86.8724 cm^3
• 极化性: 33.36496 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -1.97
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3