N-[(3R,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 761448
• Molecular Formular: C16H33N3O3S
• Molecular Mass: 347.51652
• Monoisotopic Mass: 347.22426293
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CC(N1CCOCC1)(C)C)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C16H33N3O3S/c1-13(2)14-10-18(11-15(14)17-23(5,20)21)12-16(3,4)19-6-8-22-9-7-19/h13-15,17H,6-12H2,1-5H3/t14-,15+/m1/s1
• InChIKey: ZZCFPRZFAAFDPL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9554741
• LogD (pH = 7.4): -1.4182631
• Log P: 0.09859517
• Molar Refractivity: 93.2659 cm^3
• Polarizability: 37.80831 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -1.65
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5