N-(5-hydroxyadamantan-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 358298
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c1(N2C(C(=O)NC3C4CC5(CC3CC(C4)C5)O)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)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C25H32N4O4S/c1-14-19-6-5-18(34(2,32)33)10-20(19)27-24(26-14)29-7-3-4-21(29)23(30)28-22-16-8-15-9-17(22)13-25(31,11-15)12-16/h5-6,10,15-17,21-22,31H,3-4,7-9,11-13H2,1-2H3,(H,28,30)
• InChIKey: FWIJAXCBIJHNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(5-hydroxy-2-adamantyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.408922
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5565311
• LogD (pH = 7.4): 1.5566356
• Log P: 1.556637
• 摩尔折射率: 128.9923 cm^3
• 极化性: 51.485188 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.56
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3