(3R,4R)-4-methyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 613784
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)21(26)15-24(13-17(21)3)20(25)19-7-5-18(6-8-19)14-23-11-9-22(4)10-12-23/h5-8,16-17,26H,9-15H2,1-4H3/t17-,21-/m1/s1
• InChIKey: RXONNMNGQQSKTI-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-methyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-isopropyl-4-methyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-{4-[(4-methyl-1-piperazinyl)methyl]benzoyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75415665
• LogD (pH = 7.4): 1.018072
• Log P: 1.9652499
• Molar Refractivity: 106.4317 cm^3
• Polarizability: 41.153797 Å^3
• Polar Surface Area: 47.02 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: -0.08
• LOG S: -3.06
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4