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

• ChemBase ID: 501557
• Molecular Formular: C19H30ClN3O2
• Molecular Mass: 367.9134
• Monoisotopic Mass: 367.2026549
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)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)c1cc(Cl)ccc1C
• InChI: InChI=1S/C19H30ClN3O2/c1-14-5-6-17(20)9-18(14)19(25)23-11-15(16(12-23)13-24)10-22(4)8-7-21(2)3/h5-6,9,15-16,24H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: FQUBUHDHXUISRH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.215747
• LogD (pH = 7.4): -0.5999368
• Log P: 1.4615947
• Molar Refractivity: 104.6657 cm^3
• Polarizability: 39.990784 Å^3
• Polar Surface Area: 47.02 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: 0.89
• LOG S: -2.64
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7