3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(9H-fluoren-9-yl)propanamide

• ChemBase编号: 529212
• 分子式: C28H26N2O4
• 平均质量: 454.51704
• 单一同位素质量: 454.18925732
• SMILES: C1(c2c(c3c1cccc3)cccc2)NC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26N2O4/c31-25(29-27-21-7-3-1-5-19(21)20-6-2-4-8-22(20)27)11-13-28(14-12-26(32)30-28)16-18-9-10-23-24(15-18)34-17-33-23/h1-10,15,27H,11-14,16-17H2,(H,29,31)(H,30,32)
• InChIKey: KJZLHQARAPIYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(9H-fluoren-9-yl)propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(9H-fluoren-9-yl)propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-9H-fluoren-9-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.025434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6433778
• LogD (pH = 7.4): 3.6433768
• Log P: 3.6433778
• 摩尔折射率: 127.1837 cm^3
• 极化性: 50.857853 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -3.93
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6