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

• ChemBase ID: 582197
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1c[nH]nc1n1cnnn1)cccc2
• InChI: InChI=1S/C18H20N8O2/c19-14-11-3-1-2-4-13(11)18(15(14)27)5-7-25(8-6-18)17(28)12-9-20-22-16(12)26-10-21-23-24-26/h1-4,9-10,14-15,27H,5-8,19H2,(H,20,22)/t14-,15+/m1/s1
• InChIKey: MWBXHYRDIZIFSG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.949728
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.3599944
• LogD (pH = 7.4): -2.1283116
• Log P: -0.4284531
• Molar Refractivity: 104.7458 cm^3
• Polarizability: 37.88085 Å^3
• Polar Surface Area: 138.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.52
• LOG S: -1.99
• Polar Surface Area: 138.84 Å^2
• Rotatable Bonds: 2