(2R,3R)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 748495
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCCn1cncc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCCn2cncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H26N4O/c24-18-17(22-8-3-12-23-13-11-21-14-23)15-4-1-2-5-16(15)19(18)6-9-20-10-7-19/h1-2,4-5,11,13-14,17-18,20,22,24H,3,6-10,12H2/t17-,18+/m1/s1
• InChIKey: ATWMYABHVGVDGA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912294
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.305749
• LogD (pH = 7.4): -3.701024
• Log P: 0.57083136
• Molar Refractivity: 95.1541 cm^3
• Polarizability: 37.205498 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -1.26
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5