N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 858376
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N[C@@H]1[C@H](CN(C1)c1nnccc1)C1CC1
• Canonical SMILES: O=C(CN1C(=O)CN(C1=O)C)N[C@H]1CN(C[C@@H]1C1CC1)c1cccnn1
• InChI: InChI=1S/C17H22N6O3/c1-21-10-16(25)23(17(21)26)9-15(24)19-13-8-22(7-12(13)11-4-5-11)14-3-2-6-18-20-14/h2-3,6,11-13H,4-5,7-10H2,1H3,(H,19,24)/t12-,13+/m1/s1
• InChIKey: XMLWBNNVQULXOB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyridazin-3-yl)pyrrolidin-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-pyridazinyl)-3-pyrrolidinyl]-2-(3-methyl-2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.5219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.120421
• LogD (pH = 7.4): -1.1061692
• Log P: -1.1059844
• 摩尔折射率: 94.5109 cm^3
• 极化性: 35.174595 Å^3
• 极化表面积: 98.74 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: 1
• Log P: -1.35
• LOG S: -1.97
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5