N-{2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase编号: 465102
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNC(=O)c1ccc(cc1)F)C1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H20FN3O3/c18-13-3-1-11(2-4-13)16(23)19-7-8-20-17(24)12-9-15(22)21(10-12)14-5-6-14/h1-4,12,14H,5-10H2,(H,19,23)(H,20,24)
• InChIKey: BRQFKNIEFBPYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: 1-cyclopropyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.394863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07624437
• LogD (pH = 7.4): -0.076244146
• Log P: -0.0762441
• 摩尔折射率: 85.4511 cm^3
• 极化性: 32.303253 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.13
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6