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

• ChemBase ID: 480323
• Molecular Formular: C21H21ClN4O
• Molecular Mass: 380.87064
• Monoisotopic Mass: 380.14038899
• SMILES: n1(nnc(c1)c1ccc(cc1)Cl)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Clc1ccc(cc1)c1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H21ClN4O/c22-15-7-5-14(6-8-15)18-13-26(25-24-18)19-16-3-1-2-4-17(16)21(20(19)27)9-11-23-12-10-21/h1-8,13,19-20,23,27H,9-12H2/t19-,20+/m1/s1
• InChIKey: JXLFPXWTRLJNNZ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2564762
• LogD (pH = 7.4): 1.18961
• Log P: 3.4541736
• Molar Refractivity: 116.5422 cm^3
• Polarizability: 42.086147 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -3.57
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2