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

• ChemBase ID: 325132
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H23N3O2/c23-19-15-6-2-3-7-16(15)22(20(19)26)9-11-25(12-10-22)21(27)18-13-14-5-1-4-8-17(14)24-18/h1-8,13,19-20,24,26H,9-12,23H2/t19-,20+/m1/s1
• InChIKey: ZTRGDDKKRRXVFH-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.319548
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2772804
• LogD (pH = 7.4): -0.04561796
• Log P: 1.6542442
• Molar Refractivity: 104.774 cm^3
• Polarizability: 41.556255 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: 0.65
• LOG S: -2.39
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 1