N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 557557
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1(c2nccnc2C)C[C@@H]([C@H](C1)NC(=O)CN1C(=O)NC(=O)C1)C1CC1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1C
• InChI: InChI=1S/C17H22N6O3/c1-10-16(19-5-4-18-10)22-6-12(11-2-3-11)13(7-22)20-14(24)8-23-9-15(25)21-17(23)26/h4-5,11-13H,2-3,6-9H2,1H3,(H,20,24)(H,21,25,26)/t12-,13+/m1/s1
• InChIKey: DUXURIJHFOCUNJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]-2-(2,4-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4364064
• LogD (pH = 7.4): -1.4387876
• Log P: -1.4361928
• 摩尔折射率: 92.1855 cm^3
• 极化性: 35.095158 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.14
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5