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

• ChemBase ID: 838762
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC)C)O)CCN(c1nccc(c1)C)CC2
• Canonical SMILES: CCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nccc(c1)C)C
• InChI: InChI=1S/C23H31N3O/c1-4-13-25(3)21-18-7-5-6-8-19(18)23(22(21)27)10-14-26(15-11-23)20-16-17(2)9-12-24-20/h5-9,12,16,21-22,27H,4,10-11,13-15H2,1-3H3/t21-,22+/m1/s1
• InChIKey: VSLAVQJOPBVEPK-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6301088
• LogD (pH = 7.4): 1.8126214
• Log P: 4.030698
• Molar Refractivity: 111.9065 cm^3
• Polarizability: 42.807686 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -4.39
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4