N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 372942
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2occc2)C[C@@H]([C@H](C1)NC(=O)Cn1nccc1C)C1CC1
• Canonical SMILES: O=C(Cn1nccc1C)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12-6-7-19-22(12)11-17(23)20-15-10-21(9-14(15)13-4-5-13)18(24)16-3-2-8-25-16/h2-3,6-8,13-15H,4-5,9-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: LPHIEALZDNYBFC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furoyl)pyrrolidin-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.52794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35040835
• LogD (pH = 7.4): 0.35072708
• Log P: 0.3507312
• 摩尔折射率: 102.5967 cm^3
• 极化性: 34.583744 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 0.65
• LOG S: -2.25
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5