3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase ID: 831970
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C1(CCNC1)(O)CNCc1cc2c(OCCC2)cc1
• Canonical SMILES: OC1(CNCc2ccc3c(c2)CCCO3)CNCC1
• InChI: InChI=1S/C15H22N2O2/c18-15(5-6-16-10-15)11-17-9-12-3-4-14-13(8-12)2-1-7-19-14/h3-4,8,16-18H,1-2,5-7,9-11H2
• InChIKey: CLRCQCJJXJFKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}pyrrolidin-3-ol
• Synonyms: 3-{[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024688
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.834363
• LogD (pH = 7.4): -2.835063
• Log P: 0.6758457
• Molar Refractivity: 75.1527 cm^3
• Polarizability: 29.711906 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -0.99
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4