(2R,3R)-3-({1-[(3-methylphenyl)methyl]cyclopropyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 434698
• Molecular Formular: C24H30N2O
• Molecular Mass: 362.5078
• Monoisotopic Mass: 362.23581359
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC1(CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C24H30N2O/c1-17-5-4-6-18(15-17)16-23(9-10-23)26-21-19-7-2-3-8-20(19)24(22(21)27)11-13-25-14-12-24/h2-8,15,21-22,25-27H,9-14,16H2,1H3/t21-,22+/m1/s1
• InChIKey: UIGFWIBKKFABFU-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-({1-[(3-methylphenyl)methyl]cyclopropyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-({1-[(3-methylphenyl)methyl]cyclopropyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{[1-(3-methylbenzyl)cyclopropyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911429
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7961054
• LogD (pH = 7.4): -0.56363815
• Log P: 3.5198336
• Molar Refractivity: 109.8578 cm^3
• Polarizability: 43.313828 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.64
• LOG S: -3.94
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4