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

• ChemBase ID: 552436
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)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)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H32N4O2/c1-22(2)10-11-23(3)12-16-13-25(14-17(16)15-26)21(27)19-6-5-7-20-18(19)8-9-24(20)4/h5-9,16-17,26H,10-15H2,1-4H3/t16-,17-/m1/s1
• InChIKey: FGPWLZBJANKWLP-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methyl-1H-indole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methylindole-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1-methyl-1H-indol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.010775
• LogD (pH = 7.4): -1.3949648
• Log P: 0.66656667
• Molar Refractivity: 110.8029 cm^3
• Polarizability: 43.34258 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -3.18
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 7