N-[(1-hydroxycyclohexyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 349974
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: c1(N2C(C(=O)NCC3(O)CCCCC3)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)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H30N4O4S/c1-15-17-9-8-16(31(2,29)30)13-18(17)25-21(24-15)26-12-6-7-19(26)20(27)23-14-22(28)10-4-3-5-11-22/h8-9,13,19,28H,3-7,10-12,14H2,1-2H3,(H,23,27)
• InChIKey: YBHFPCLVVOSJRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.221986
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.728873
• LogD (pH = 7.4): 1.7289774
• Log P: 1.7289789
• 摩尔折射率: 119.0561 cm^3
• 极化性: 47.41757 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.9
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4