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

• ChemBase编号: 756217
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@@H]1[C@H](CN(C1)c1cc(ncc1)C)C1CC1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-11-6-13(4-5-19-11)22-7-14(12-2-3-12)15(8-22)20-16(24)9-23-10-17(25)21-18(23)26/h4-6,12,14-15H,2-3,7-10H2,1H3,(H,20,24)(H,21,25,26)/t14-,15+/m1/s1
• InChIKey: ZEDPMFYSPKWCOD-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.724185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2609267
• LogD (pH = 7.4): -2.0675619
• Log P: -1.2210318
• 摩尔折射率: 94.0289 cm^3
• 极化性: 35.941048 Å^3
• 极化表面积: 94.64 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.25
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5