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

• ChemBase ID: 571147
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1cnccc1)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O/c20-17-15-5-1-2-6-16(15)19(18(17)23)7-10-22(11-8-19)13-14-4-3-9-21-12-14/h1-6,9,12,17-18,23H,7-8,10-11,13,20H2/t17-,18+/m1/s1
• InChIKey: OCFCJSVMYZACGN-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.667551
• LogD (pH = 7.4): -1.6828363
• Log P: 1.0612129
• Molar Refractivity: 91.324 cm^3
• Polarizability: 35.899506 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: 0.26
• LOG S: 0.51
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2