methyl (2S,3S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]formamido}-3-methylpentanoate

• ChemBase编号: 369813
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)CCC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C23H32N4O3/c1-6-15(3)20(22(29)30-5)26-21(28)17-8-7-11-27(13-17)23-24-16(4)18-10-9-14(2)12-19(18)25-23/h9-10,12,15,17,20H,6-8,11,13H2,1-5H3,(H,26,28)/t15-,17?,20-/m0/s1
• InChIKey: PEOHEQLUGZGCLF-NUSPTKLCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]formamido}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]formamido}-3-methylpentanoate
• 别名: methyl N-{[1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 12.29582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8647578
• LogD (pH = 7.4): 4.024651
• Log P: 4.027141
• 摩尔折射率: 116.6988 cm^3
• 极化性: 45.89334 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.71
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5