N-(2,3-dihydro-1H-inden-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 715205
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: c1(N2C(C(=O)NC3Cc4c(C3)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)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O3S/c1-15-20-10-9-19(32(2,30)31)14-21(20)27-24(25-15)28-11-5-8-22(28)23(29)26-18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,9-10,14,18,22H,5,8,11-13H2,1-2H3,(H,26,29)
• InChIKey: KHKROBABPOSNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.632317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8087256
• LogD (pH = 7.4): 2.8088303
• Log P: 2.8088315
• 摩尔折射率: 124.2074 cm^3
• 极化性: 49.00671 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: 2.75
• LOG S: -4.91
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3