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

• ChemBase ID: 535037
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCn1nnnc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCn1cnnn1
• InChI: InChI=1S/C17H22N6O2/c24-14(5-10-23-11-19-21-22-23)20-15-12-3-1-2-4-13(12)17(16(15)25)6-8-18-9-7-17/h1-4,11,15-16,18,25H,5-10H2,(H,20,24)/t15-,16+/m1/s1
• InChIKey: JFQJAYFKHBTIHW-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9558325
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9162755
• LogD (pH = 7.4): -2.9818637
• Log P: -0.71873564
• Molar Refractivity: 104.6923 cm^3
• Polarizability: 35.32676 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: 0.38
• LOG S: -2.02
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 4