N-[(3R,4S)-4-cyclopropyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 615881
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: C1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C2CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C18H24N2O3S/c1-24(22,23)19-16-12-20(11-15(16)13-7-8-13)17(21)18(9-10-18)14-5-3-2-4-6-14/h2-6,13,15-16,19H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: XHELQXSGZUCZND-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0989623
• LogD (pH = 7.4): 1.098581
• Log P: 1.0989672
• Molar Refractivity: 91.5795 cm^3
• Polarizability: 36.772617 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.02
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4