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

• ChemBase ID: 846324
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O2/c1-25-14-17(15-6-3-5-9-19(15)25)22(28)26-12-10-23(11-13-26)18-8-4-2-7-16(18)20(24)21(23)27/h2-9,14,20-21,27H,10-13,24H2,1H3/t20-,21+/m1/s1
• InChIKey: SVJONYPUIILYSM-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97360545
• LogD (pH = 7.4): 0.25806147
• Log P: 1.9579191
• Molar Refractivity: 109.7932 cm^3
• Polarizability: 43.318695 Å^3
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -3.14
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 1