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

• ChemBase ID: 731507
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cn(nc1)C(C)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)25-14-16(12-23-25)13-24(3)19-17-6-4-5-7-18(17)21(20(19)26)8-10-22-11-9-21/h4-7,12,14-15,19-20,22,26H,8-11,13H2,1-3H3/t19-,20+/m1/s1
• InChIKey: LGSBABYSVWYZOA-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7065053
• LogD (pH = 7.4): -1.0158085
• Log P: 1.9127088
• Molar Refractivity: 116.3263 cm^3
• Polarizability: 40.882862 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.17
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4