(2R,3R)-3-[methyl(3-methylbutyl)amino]-1'-(pyrimidin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 558434
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC(C)C)C)O)CCN(c1ncccn1)CC2
• Canonical SMILES: CC(CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ncccn1)C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)9-14-26(3)20-18-7-4-5-8-19(18)23(21(20)28)10-15-27(16-11-23)22-24-12-6-13-25-22/h4-8,12-13,17,20-21,28H,9-11,14-16H2,1-3H3/t20-,21+/m1/s1
• InChIKey: HKJPKVMFSCHMDL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[methyl(3-methylbutyl)amino]-1'-(pyrimidin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[methyl(3-methylbutyl)amino]-1'-(pyrimidin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[methyl(3-methylbutyl)amino]-1'-(2-pyrimidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23999985
• LogD (pH = 7.4): 1.5274191
• Log P: 3.6273546
• Molar Refractivity: 114.4686 cm^3
• Polarizability: 43.82457 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -4.21
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5