(2R,3R)-3-methoxy-1'-[3-(1H-pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 715560
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC2)CCCn1cccc1
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCCn1cccc1
• InChI: InChI=1S/C21H28N2O2/c1-25-19-17-7-2-3-8-18(17)21(20(19)24)9-15-23(16-10-21)14-6-13-22-11-4-5-12-22/h2-5,7-8,11-12,19-20,24H,6,9-10,13-16H2,1H3/t19-,20+/m1/s1
• InChIKey: LQWWZYUYCQWFPT-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-methoxy-1'-[3-(1H-pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-methoxy-1'-[3-(pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-methoxy-1'-[3-(1H-pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95003843
• LogD (pH = 7.4): 0.20771386
• Log P: 2.4696612
• Molar Refractivity: 100.5719 cm^3
• Polarizability: 39.10714 Å^3
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -2.71
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 5