N-(2,2-dimethyloxan-4-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 327425
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: c1(N2C(C(=O)NC3CC(OCC3)(C)C)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)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H30N4O4S/c1-14-17-8-7-16(31(4,28)29)12-18(17)25-21(23-14)26-10-5-6-19(26)20(27)24-15-9-11-30-22(2,3)13-15/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,24,27)
• InChIKey: SWRITHOMIZJVML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3542736
• LogD (pH = 7.4): 1.3543781
• Log P: 1.3543794
• 摩尔折射率: 119.3925 cm^3
• 极化性: 47.48901 Å^3
• 极化表面积: 101.49 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: 1
• Log P: 1.44
• LOG S: -4.02
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 3