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

• ChemBase ID: 761188
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1oc2c(c1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-22-7-4-8-23(10-9-22)12-18-13-24(14-19(18)16-25)15-20-11-17-5-2-3-6-21(17)26-20/h2-3,5-6,11,18-19,25H,4,7-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: DREGSCONBYIGCK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(1-benzofuran-2-ylmethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.5320945
• LogD (pH = 7.4): -2.7262406
• Log P: 0.9550923
• Molar Refractivity: 106.1056 cm^3
• Polarizability: 42.41487 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -1.9
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5