(2R,3R)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 354032
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c12c(c3c([nH]1)cccc3)CCN([C@H]1[C@@H](C3(c4c1cccc4)CCNCC3)O)C2
• Canonical SMILES: O[C@H]1[C@H](N2CCc3c(C2)[nH]c2c3cccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H27N3O/c28-23-22(18-6-1-3-7-19(18)24(23)10-12-25-13-11-24)27-14-9-17-16-5-2-4-8-20(16)26-21(17)15-27/h1-8,22-23,25-26,28H,9-15H2/t22-,23+/m1/s1
• InChIKey: ABHAFSXDKSNUKO-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902798
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1697145
• LogD (pH = 7.4): 0.2759738
• Log P: 2.7701173
• Molar Refractivity: 112.5291 cm^3
• Polarizability: 44.93209 Å^3
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.77
• LOG S: -3.28
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 1