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

• ChemBase ID: 566525
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H22N4O2/c1-11-10-14(21-20-11)17(24)22-8-6-18(7-9-22)13-5-3-2-4-12(13)15(19)16(18)23/h2-5,10,15-16,23H,6-9,19H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: ANOWJBCUSNUTKR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.920899
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9401975
• LogD (pH = 7.4): -1.7081679
• Log P: -0.42288977
• Molar Refractivity: 91.9664 cm^3
• Polarizability: 34.91113 Å^3
• Polar Surface Area: 95.24 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 3
• Log P: -0.55
• LOG S: -2.42
• Polar Surface Area: 95.24 Å^2