(2R,3R)-3-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 676084
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCSc1ncccc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCSc2ccccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H25N3OS/c24-19-18(23-13-14-25-17-7-3-4-10-22-17)15-5-1-2-6-16(15)20(19)8-11-21-12-9-20/h1-7,10,18-19,21,23-24H,8-9,11-14H2/t18-,19+/m1/s1
• InChIKey: IAECLROESSYFHS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{[2-(2-pyridinylthio)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0194306
• LogD (pH = 7.4): -1.5337214
• Log P: 2.1509824
• Molar Refractivity: 103.5559 cm^3
• Polarizability: 40.80211 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -2.7
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5