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

• ChemBase ID: 360100
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H25N3O3/c1-2-5-13-12-16(22-26-13)19(25)23-10-8-20(9-11-23)15-7-4-3-6-14(15)17(21)18(20)24/h3-4,6-7,12,17-18,24H,2,5,8-11,21H2,1H3/t17-,18+/m1/s1
• InChIKey: QJPMIUCZFLWEKV-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[(5-propyl-3-isoxazolyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3789953
• LogD (pH = 7.4): -0.1473285
• Log P: 1.5525291
• Molar Refractivity: 99.1547 cm^3
• Polarizability: 37.779324 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.2
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3