methyl (2S,4S)-4-[2-(adamantan-1-ylsulfanyl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 635148
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CSC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H30N2O3S/c1-21-10-15(6-16(21)18(23)24-2)20-17(22)11-25-19-7-12-3-13(8-19)5-14(4-12)9-19/h12-16H,3-11H2,1-2H3,(H,20,22)/t12?,13?,14?,15-,16-,19?/m0/s1
• InChIKey: MAYLMMASLPHJCP-RLLCIZMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-(adamantan-1-ylsulfanyl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[2-(adamantan-1-ylsulfanyl)acetamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-{[(1-adamantylthio)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.486196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0290909
• LogD (pH = 7.4): 1.3826934
• Log P: 1.389715
• Molar Refractivity: 98.7919 cm^3
• Polarizability: 39.388836 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.35
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6