[(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 788119
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H36N4O/c1-4-25-7-9-26(10-8-25)12-19-13-27(14-20(19)16-28)15-23-18(3)21-11-17(2)5-6-22(21)24-23/h5-6,11,19-20,24,28H,4,7-10,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: FFMOGGZDUVJHSW-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.406885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.86467
• LogD (pH = 7.4): -0.77396756
• Log P: 2.218422
• Molar Refractivity: 118.3166 cm^3
• Polarizability: 46.798214 Å^3
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.21
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 6