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

• ChemBase ID: 576698
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCn1nccc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCCn1cccn1
• InChI: InChI=1S/C20H28N4O/c1-23(13-5-15-24-14-4-10-22-24)18-16-6-2-3-7-17(16)20(19(18)25)8-11-21-12-9-20/h2-4,6-7,10,14,18-19,21,25H,5,8-9,11-13,15H2,1H3/t18-,19+/m1/s1
• InChIKey: UAQFKICZDMTIHY-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.2319813
• LogD (pH = 7.4): -2.8473094
• Log P: 1.2765334
• Molar Refractivity: 111.5007 cm^3
• Polarizability: 39.043243 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -2.05
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5