(2R,3R)-3-methoxy-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 827368
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC2)CCCn1nnnc1
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C18H25N5O2/c1-25-16-14-5-2-3-6-15(14)18(17(16)24)7-11-22(12-8-18)9-4-10-23-13-19-20-21-23/h2-3,5-6,13,16-17,24H,4,7-12H2,1H3/t16-,17+/m1/s1
• InChIKey: VSPONVHJAMGXMW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515048
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7419188
• LogD (pH = 7.4): -1.2501938
• Log P: 0.54556704
• Molar Refractivity: 108.393 cm^3
• Polarizability: 36.472435 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -1.28
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5