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

• ChemBase ID: 852605
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H31N3O4/c1-21-6-3-7-22(9-8-21)11-15-12-23(13-16(15)14-24)20(26)18-5-4-17(27-2)10-19(18)25/h4-5,10,15-16,24-25H,3,6-9,11-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: WQSKITOXARZFNI-HZPDHXFCSA-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-methoxyphenol
• IUPAC Traditional name: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-5-methoxyphenol
• Synonyms: 2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-5-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.044559
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0900564
• LogD (pH = 7.4): -1.3934274
• Log P: -0.79878694
• Molar Refractivity: 106.1602 cm^3
• Polarizability: 40.610767 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.17
• LOG S: -2.83
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5