N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 840478
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(n(nnn1)C)SCC(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CSc1nnnn1C
• InChI: InChI=1S/C17H22N6O2S/c1-23-16(20-21-22-23)26-10-13(24)19-14-11-4-2-3-5-12(11)17(15(14)25)6-8-18-9-7-17/h2-5,14-15,18,25H,6-10H2,1H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: MSWJEXXUKJWVNU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6488285
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1521518
• LogD (pH = 7.4): -2.2177157
• Log P: 0.045384906
• Molar Refractivity: 112.3727 cm^3
• Polarizability: 38.33028 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.11
• LOG S: -2.88
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 4