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

• ChemBase ID: 581022
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)17-4-6-18(7-5-17)21(26)24-13-19(20(14-24)15-25)12-23-10-8-22(3)9-11-23/h4-7,16,19-20,25H,8-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: BIEDPKFSGISPEQ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4702812
• LogD (pH = 7.4): 0.27973315
• Log P: 1.4176128
• Molar Refractivity: 107.0415 cm^3
• Polarizability: 41.079247 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.18
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5