[(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 713471
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C21H35N3O2/c1-22(2)12-19-14-24(15-20(19)16-25)11-17-6-7-21(26-3)18(10-17)13-23-8-4-5-9-23/h6-7,10,19-20,25H,4-5,8-9,11-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: XGQFMYYFKLKKIR-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.6412625
• LogD (pH = 7.4): -2.4728854
• Log P: 1.1584114
• Molar Refractivity: 109.0184 cm^3
• Polarizability: 42.373497 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -1.49
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8