(2R,3R)-3-amino-1'-(quinolin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 478967
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c24-21-18-6-1-3-7-19(18)23(22(21)27)10-13-26(14-11-23)15-16-9-12-25-20-8-4-2-5-17(16)20/h1-9,12,21-22,27H,10-11,13-15,24H2/t21-,22+/m1/s1
• InChIKey: KVCCAMRQLXZXJY-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(quinolin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(quinolin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(4-quinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.804106
• LogD (pH = 7.4): -1.1194041
• Log P: 2.4365401
• Molar Refractivity: 107.4022 cm^3
• Polarizability: 43.479588 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.2
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2