3-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 698534
• Molecular Formular: C16H29N3O3S
• Molecular Mass: 343.48476
• Monoisotopic Mass: 343.1929628
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H](c2oc(cc2)C)[C@H](C1)N(C)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N(C)C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H29N3O3S/c1-13-7-8-16(22-13)14-11-19(12-15(14)17(2)3)9-6-10-23(20,21)18(4)5/h7-8,14-15H,6,9-12H2,1-5H3/t14-,15-/m0/s1
• InChIKey: YASKSJRRPIXGDD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-[(3R*,4S*)-3-(dimethylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2471642
• LogD (pH = 7.4): -1.6147059
• Log P: 0.08784967
• Molar Refractivity: 93.2995 cm^3
• Polarizability: 36.78657 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -1.74
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6