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

• ChemBase ID: 657413
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H23N3O3/c1-26-16-12-13(6-9-22-16)19(25)23-10-7-20(8-11-23)15-5-3-2-4-14(15)17(21)18(20)24/h2-6,9,12,17-18,24H,7-8,10-11,21H2,1H3/t17-,18+/m1/s1
• InChIKey: JXTNYMMRVCKWJP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.076955
• LogD (pH = 7.4): -0.84526306
• Log P: 0.8545949
• Molar Refractivity: 98.4298 cm^3
• Polarizability: 37.955433 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.7
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2