(3R)-3,4,4-trimethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 859749
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(C(=O)c2oc(cc2)CN2CCN(CC2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H29N3O3/c1-17(2)12-21(13-18(17,3)23)16(22)15-6-5-14(24-15)11-20-9-7-19(4)8-10-20/h5-6,23H,7-13H2,1-4H3/t18-/m0/s1
• InChIKey: XVNAYOVMBWMNIJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-{5-[(4-methyl-1-piperazinyl)methyl]-2-furoyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6435403
• LogD (pH = 7.4): 0.0655159
• Log P: 0.550354
• Molar Refractivity: 94.0474 cm^3
• Polarizability: 36.196156 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.57
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3