2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 354725
• 分子式: C27H26FN3O4
• 平均质量: 475.5114432
• 单一同位素质量: 475.19073455
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(c1ccccc1)O)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CC(c2ccccc2)O)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C27H26FN3O4/c1-30(18-23(32)20-8-3-2-4-9-20)24(33)14-27(21-10-5-11-22(28)13-21)15-25(34)31(26(27)35)17-19-7-6-12-29-16-19/h2-13,16,23,32H,14-15,17-18H2,1H3
• InChIKey: LUFJPKHOMKDPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.093163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8996079
• LogD (pH = 7.4): 1.9703842
• Log P: 1.9713863
• 摩尔折射率: 127.4778 cm^3
• 极化性: 49.08512 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.31
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 8