(3R,4R)-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 736111
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2C[C@]([C@@H](C2)C)(C(C)C)O)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C18H25NO4S/c1-13(2)18(21)12-19(11-14(18)3)16(20)17(9-10-17)24(22,23)15-7-5-4-6-8-15/h4-8,13-14,21H,9-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: NSKVBRYGUUFTDE-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-isopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Log P: 1.9877218
• Molar Refractivity: 91.6729 cm^3
• Polarizability: 36.954575 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.951838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9877218
• LogD (pH = 7.4): 1.9877217

供应商提供(Chembridge)

• Log P: 0.96
• LOG S: -2.58
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1