methyl (2S,4R)-4-[4-(azepan-1-yl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 343787
• Molecular Formular: C17H29N3O4
• Molecular Mass: 339.42986
• Monoisotopic Mass: 339.21580642
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCC(=O)N1CCCCCC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H29N3O4/c1-19-12-13(11-14(19)17(23)24-2)18-15(21)7-8-16(22)20-9-5-3-4-6-10-20/h13-14H,3-12H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: HUIIBWKKTOWFEZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[4-(azepan-1-yl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[4-(azepan-1-yl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-[(4-azepan-1-yl-4-oxobutanoyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8458472
• LogD (pH = 7.4): -0.25984314
• Log P: -0.24372517
• Molar Refractivity: 89.7992 cm^3
• Polarizability: 35.339603 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.52
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6