(3R,4R)-3-cyclobutyl-4-methyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 425623
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)C2(CCN(CC2)C)c2ccccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C22H32N2O2/c1-17-15-24(16-22(17,26)19-9-6-10-19)20(25)21(11-13-23(2)14-12-21)18-7-4-3-5-8-18/h3-5,7-8,17,19,26H,6,9-16H2,1-2H3/t17-,22+/m1/s1
• InChIKey: IDZSBXKNRFQWLF-VGSWGCGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5541795
• LogD (pH = 7.4): 1.1474384
• Log P: 2.479846
• Molar Refractivity: 104.2895 cm^3
• Polarizability: 40.962593 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: 2.5
• LOG S: -3.93
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3