N-(9H-fluoren-9-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 429276
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: c1(N2C(C(=O)NC3c4c(c5c3cccc5)cccc4)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H26N4O3S/c1-17-19-14-13-18(36(2,34)35)16-24(19)30-28(29-17)32-15-7-12-25(32)27(33)31-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,13-14,16,25-26H,7,12,15H2,1-2H3,(H,31,33)
• InChIKey: UKCJEWDYCHGWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-9H-fluoren-9-yl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.403287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8786285
• LogD (pH = 7.4): 3.8787293
• Log P: 3.8787346
• 摩尔折射率: 139.8336 cm^3
• 极化性: 56.280544 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.21
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3