methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}-3-methylbutanoate

• ChemBase ID: 321345
• Molecular Formular: C21H28N4O5S
• Molecular Mass: 448.53582
• Monoisotopic Mass: 448.17804102
• SMILES: c1(N2C(C(=O)N[C@H](C(=O)OC)C(C)C)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C21H28N4O5S/c1-12(2)18(20(27)30-4)24-19(26)17-7-6-10-25(17)21-22-13(3)15-9-8-14(31(5,28)29)11-16(15)23-21/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,24,26)/t17?,18-/m0/s1
• InChIKey: JJCCDMRYYJLOGX-ZVAWYAOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}-3-methylbutanoate
• Synonyms: methyl 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolyl-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.606391
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7760723
• LogD (pH = 7.4): 1.7761532
• Log P: 1.7761785
• Molar Refractivity: 116.2032 cm^3
• Polarizability: 46.472477 Å^3
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.51
• LOG S: -3.63
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 4