(3R,4R)-3-cyclobutyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol

• ChemBase ID: 519066
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H30N2O3/c1-15-12-22(14-20(15,24)17-4-2-5-17)19(23)16-7-9-21(10-8-16)13-18-6-3-11-25-18/h3,6,11,15-17,24H,2,4-5,7-10,12-14H2,1H3/t15-,20+/m1/s1
• InChIKey: BUPIJJRJXFKALK-QRWLVFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0944431
• LogD (pH = 7.4): 0.67933327
• Log P: 1.5747474
• Molar Refractivity: 96.697 cm^3
• Polarizability: 37.82848 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.22
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4