methyl (2S)-3-methyl-2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate

• ChemBase编号: 349552
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N[C@H](C(=O)OC)C(C)C)CC1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-13(2)18(20(27)28-4)24-19(26)15-9-11-25(12-10-15)21-22-14(3)16-7-5-6-8-17(16)23-21/h5-8,13,15,18H,9-12H2,1-4H3,(H,24,26)/t18-/m0/s1
• InChIKey: YCFOLRMLLANDJV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate
• 别名: methyl N-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 12.27602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8712785
• LogD (pH = 7.4): 2.9126835
• Log P: 2.9132435
• 摩尔折射率: 107.2106 cm^3
• 极化性: 42.290096 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.44
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4