1-cyclopropyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 521654
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(C(=O)CC(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)C1)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C18H20FN3O2/c1-21(10-14-7-11-6-13(19)2-5-16(11)20-14)18(24)12-8-17(23)22(9-12)15-3-4-15/h2,5-7,12,15,20H,3-4,8-10H2,1H3
• InChIKey: KIPQQIHYOWJXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.72259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0146309
• LogD (pH = 7.4): 1.0146309
• Log P: 1.0146309
• 摩尔折射率: 87.8603 cm^3
• 极化性: 34.563313 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.18
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4