(2R,3R)-3-amino-1'-(1H-indole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 571767
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)cc[nH]3)cccc2
• InChI: InChI=1S/C22H23N3O2/c23-19-16-3-1-2-4-17(16)22(20(19)26)8-11-25(12-9-22)21(27)15-5-6-18-14(13-15)7-10-24-18/h1-7,10,13,19-20,24,26H,8-9,11-12,23H2/t19-,20+/m1/s1
• InChIKey: MTCCIDQBDHGFPR-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(1H-indole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(1H-indole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(1H-indol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924158
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1972816
• LogD (pH = 7.4): 0.034385387
• Log P: 1.734243
• Molar Refractivity: 104.8965 cm^3
• Polarizability: 41.54882 Å^3
• Polar Surface Area: 82.35 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: 1.02
• LOG S: -2.71
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 1