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

• ChemBase编号: 640437
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)CC(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)C1)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C20H24FN3O2/c1-23(12-16-9-13-8-15(21)6-7-18(13)22-16)20(26)14-10-19(25)24(11-14)17-4-2-3-5-17/h6-9,14,17,22H,2-5,10-12H2,1H3
• InChIKey: YEYPLTNLOAJRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-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): 1.9037682
• LogD (pH = 7.4): 1.9037683
• Log P: 1.9037683
• 摩尔折射率: 97.0623 cm^3
• 极化性: 38.239643 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: 1.81
• LOG S: -3.35
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4