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

• ChemBase ID: 366299
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)CC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC)C
• InChI: InChI=1S/C23H32N4O4/c1-6-14(2)20(22(29)31-5)26-21(28)16-9-11-27(12-10-16)23-24-15(3)18-8-7-17(30-4)13-19(18)25-23/h7-8,13-14,16,20H,6,9-12H2,1-5H3,(H,26,28)/t14-,20-/m0/s1
• InChIKey: QESOHJFJUVJNQH-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylpentanoate
• Synonyms: methyl N-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.225318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0168602
• LogD (pH = 7.4): 3.1972563
• Log P: 3.200141
• Molar Refractivity: 118.2748 cm^3
• Polarizability: 46.65052 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -5.53
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 5