N-[(3R,4S)-4-cyclopropyl-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 640773
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@@H]1[C@H](CN(c2cc(ncn2)C)C1)C1CC1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)C
• InChI: InChI=1S/C17H22N6O3/c1-10-4-14(19-9-18-10)22-5-12(11-2-3-11)13(6-22)20-15(24)7-23-8-16(25)21-17(23)26/h4,9,11-13H,2-3,5-8H2,1H3,(H,20,24)(H,21,25,26)/t12-,13+/m1/s1
• InChIKey: WIXQTQBYXJFQMW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(6-methyl-4-pyrimidinyl)-3-pyrrolidinyl]-2-(2,4-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4944751
• LogD (pH = 7.4): -0.9420097
• Log P: -0.9243583
• 摩尔折射率: 93.1636 cm^3
• 极化性: 35.09241 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: -0.24
• LOG S: -2.92
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5