(3R,4R)-3-cyclopropyl-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-4-methylpyrrolidin-3-ol

• ChemBase ID: 460393
• Molecular Formular: C15H28N2O4S
• Molecular Mass: 332.45882
• Monoisotopic Mass: 332.17697839
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CC1)O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H28N2O4S/c1-12-9-17(11-15(12,18)14-3-4-14)22(19,20)16-7-5-13(6-8-16)10-21-2/h12-14,18H,3-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: HVZSGRXKTMVAMT-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-1-[4-(methoxymethyl)piperidin-1-ylsulfonyl]-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-1-{[4-(methoxymethyl)-1-piperidinyl]sulfonyl}-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23304422
• LogD (pH = 7.4): -0.23304355
• Log P: -0.2330434
• Molar Refractivity: 84.8288 cm^3
• Polarizability: 34.372673 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -2.13
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3