methyl (2S,3S)-2-{[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylpentanoate

• ChemBase编号: 441247
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• InChI: InChI=1S/C24H34N4O4/c1-6-15(3)21(23(30)31-5)27-22(29)17-10-12-28(13-11-17)24-25-16(4)19-14-18(32-7-2)8-9-20(19)26-24/h8-9,14-15,17,21H,6-7,10-13H2,1-5H3,(H,27,29)/t15-,21-/m0/s1
• InChIKey: LJEUQDDAJOSRAO-BTYIYWSLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-{[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-{[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylpentanoate
• 别名: methyl N-{[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-isoleucinate

理论计算性质

JChem

• LogD (pH = 5.5): 3.5099661
• LogD (pH = 7.4): 3.5563185
• Log P: 3.556949
• 摩尔折射率: 123.0234 cm^3
• 极化性: 48.491447 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.254327
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 4.46
• LOG S: -6.86
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1