[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 666587
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H30N4O2/c1-23(2)9-10-24(3)12-18-13-25(14-19(18)15-26)21(27)17-6-7-20-16(11-17)5-4-8-22-20/h4-8,11,18-19,26H,9-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: KOKZMOVKKVWQJJ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(quinolin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1888285
• LogD (pH = 7.4): -1.559918
• Log P: 0.5017833
• Molar Refractivity: 108.741 cm^3
• Polarizability: 42.989662 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.83
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7