[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 324217
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[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)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H31N5O2/c1-14-5-6-18-17(9-14)19(22-21-18)20(27)25-11-15(16(12-25)13-26)10-24(4)8-7-23(2)3/h5-6,9,15-16,26H,7-8,10-13H2,1-4H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: MDWQZPCAPMKPIE-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(5-methyl-1H-indazol-3-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.437984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1107564
• LogD (pH = 7.4): -1.4950165
• Log P: 0.31066072
• Molar Refractivity: 109.504 cm^3
• Polarizability: 42.450645 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.8
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 7