methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-2-phenylacetate

• ChemBase编号: 742455
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N[C@H](C(=O)OC)c2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H28N4O5S/c1-16-20-10-9-19(35(3,32)33)15-21(20)27-25(26-16)29-13-11-18(12-14-29)23(30)28-22(24(31)34-2)17-7-5-4-6-8-17/h4-10,15,18,22H,11-14H2,1-3H3,(H,28,30)/t22-/m0/s1
• InChIKey: SJGSZQQQUSKWCC-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinyl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.775143
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2335799
• LogD (pH = 7.4): 2.233704
• Log P: 2.233722
• 摩尔折射率: 132.0826 cm^3
• 极化性: 52.35645 Å^3
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.91
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5