3-methanesulfonyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 353678
• Molecular Formular: C16H30N2O4S
• Molecular Mass: 346.4854
• Monoisotopic Mass: 346.19262845
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)C1CCOCC1)C
• InChI: InChI=1S/C16H30N2O4S/c1-12(2)14-10-18(13-4-7-22-8-5-13)11-15(14)17-16(19)6-9-23(3,20)21/h12-15H,4-11H2,1-3H3,(H,17,19)/t14-,15+/m1/s1
• InChIKey: WFQKBCURWMJZDC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.447645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.570781
• LogD (pH = 7.4): -1.7977556
• Log P: -0.8781092
• Molar Refractivity: 90.5801 cm^3
• Polarizability: 36.380962 Å^3
• Polar Surface Area: 75.71 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: 1.51
• LOG S: -3.02
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6