2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-5-methylphenol

• ChemBase ID: 420785
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H31N3O3/c1-15-4-5-18(19(25)10-15)20(26)23-12-16(17(13-23)14-24)11-22-7-3-6-21(2)8-9-22/h4-5,10,16-17,24-25H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KIIYDJDOKWYWKO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-5-methylphenol
• IUPAC Traditional name: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-5-methylphenol
• Synonyms: 2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-5-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.46201
• LogD (pH = 7.4): -0.80227673
• Log P: -0.07694683
• Molar Refractivity: 104.7382 cm^3
• Polarizability: 39.846172 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.55
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 4