(2R,3R)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 782253
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCCc1c([nH]nc1C)C)cccc3)CCNCC2
• Canonical SMILES: Cc1[nH]nc(c1CCCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H30N4O/c1-14-16(15(2)25-24-14)7-5-11-23-19-17-6-3-4-8-18(17)21(20(19)26)9-12-22-13-10-21/h3-4,6,8,19-20,22-23,26H,5,7,9-13H2,1-2H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: BPHVBWUQVQZNMV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910976
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.6666055
• LogD (pH = 7.4): -2.5922348
• Log P: 1.6967632
• Molar Refractivity: 105.7454 cm^3
• Polarizability: 40.728138 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.8
• LOG S: -2.31
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 5