(2R,3R)-3-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 742933
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(nnc(c1)CN)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: NCc1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C16H21N5O/c17-9-11-10-21(20-19-11)14-12-3-1-2-4-13(12)16(15(14)22)5-7-18-8-6-16/h1-4,10,14-15,18,22H,5-9,17H2/t14-,15+/m1/s1
• InChIKey: RNTCXEBTEFAMDX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.763563
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.7337008
• LogD (pH = 7.4): -3.13378
• Log P: 0.02429355
• Molar Refractivity: 94.9244 cm^3
• Polarizability: 32.631485 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.41
• LOG S: -0.03
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 2