[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 466006
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C21H34N2O3/c1-25-20-8-7-17(21(11-20)26-2)12-23-14-18(19(15-23)16-24)13-22-9-5-3-4-6-10-22/h7-8,11,18-19,24H,3-6,9-10,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: FCUPVWZONGVGKH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2,4-dimethoxybenzyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0150902
• LogD (pH = 7.4): -1.0791281
• Log P: 1.9484807
• Molar Refractivity: 106.1409 cm^3
• Polarizability: 41.516632 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -2.76
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7