1,5-dimethyl (2S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}pentanedioate

• ChemBase编号: 658728
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)N[C@H](C(=O)OC)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)CCC(=O)OC
• InChI: InChI=1S/C23H30N4O5/c1-14-5-6-17-15(2)24-23(26-19(17)13-14)27-11-9-16(10-12-27)21(29)25-18(22(30)32-4)7-8-20(28)31-3/h5-6,13,16,18H,7-12H2,1-4H3,(H,25,29)/t18-/m0/s1
• InChIKey: KNCXSDBKBRJVHF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}pentanedioate
• 别名: dimethyl N-{[1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-glutamate

理论计算性质

JChem

• Acid pKa: 12.135944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1672385
• LogD (pH = 7.4): 2.3293786
• Log P: 2.331913
• 摩尔折射率: 118.8157 cm^3
• 极化性: 46.681602 Å^3
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -6.21
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 7