[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 542974
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H31N5O2/c1-23-7-2-8-24(10-9-23)11-16-12-25(13-17(16)15-26)14-18-3-4-20(27-18)19-5-6-21-22-19/h3-6,16-17,26H,2,7-15H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: JTTYZNHPQDGEES-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.204758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.155397
• LogD (pH = 7.4): -3.2443843
• Log P: 0.19347522
• Molar Refractivity: 108.107 cm^3
• Polarizability: 42.646847 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.16
• LOG S: -1.05
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6