(3R,4R)-4-methyl-3-(propan-2-yl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 841992
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C18H28N2O2S/c1-13(2)18(22)12-20(11-14(18)3)15-6-8-19(9-7-15)17(21)16-5-4-10-23-16/h4-5,10,13-15,22H,6-9,11-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: NUHQLPRUDKUWKB-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-methyl-3-(propan-2-yl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-isopropyl-4-methyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-[1-(2-thienylcarbonyl)-4-piperidinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3479222
• LogD (pH = 7.4): -0.47872597
• Log P: 2.116421
• Molar Refractivity: 94.1799 cm^3
• Polarizability: 36.463852 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.58
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3